4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone

C118H163F3N18O23S6 — CID 158812315

IUPAC4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(C)CC3)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C(C)=O)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1.CN1CCC2(CC1)NC(=O)CN2Cc1ccccc1.CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1.Cc1ccc(S(=O)(=O)N2CCOC23CCN(C)CC3)cc1.O=C(c1ccc(S(=O)(=O)N2CCOC23CCNCC3)cc1)C(F)(F)F.O=S=O
InChIInChI=1S/C21H26N4O4S.C19H28N2O4S.C18H28N2O4S.C15H17F3N2O4S.2C15H21N3O.C15H22N2O3S.O2S/c1-15(26)16-5-7-18(8-6-16)30(28,29)25-19(14-17-4-3-11-22-17)20(27)23-21(25)9-12-24(2)13-10-21;1-3-4-11-20-12-9-19(10-13-20)21(14-15-25-19)26(23,24)18-7-5-17(6-8-18)16(2)22;1-3-4-11-19-12-9-18(10-13-19)20(14-15-24-18)25(21,22)17-7-5-16(23-2)6-8-17;16-15(17,18)13(21)11-1-3-12(4-2-11)25(22,23)20-9-10-24-14(20)5-7-19-8-6-14;1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13;1-17-9-7-15(8-10-17)16-14(19)12-18(15)11-13-5-3-2-4-6-13;1-13-3-5-14(6-4-13)21(18,19)17-11-12-20-15(17)7-9-16(2)10-8-15;1-3-2/h4-8,11,19H,3,9-10,12-14H2,1-2H3,(H,23,27);5-8H,3-4,9-15H2,1-2H3;5-8H,3-4,9-15H2,1-2H3;1-4,19H,5-10H2;2-6,16H,7-12H2,1H3;2-6H,7-12H2,1H3,(H,16,19);3-6H,7-12H2,1-2H3;
InChIKeyIUVMROQVCARFIG-UHFFFAOYSA-N
MW2451.10 g/mol
LogP10.74
Rot. Bonds26

About 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone

4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone (PubChem CID 158812315) has the molecular formula C118H163F3N18O23S6 and a molecular weight of 2451.10 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone
PubChem CID158812315
Molecular FormulaC118H163F3N18O23S6
Molecular Weight2451.10 g/mol
Exact Mass2449.04
IUPAC Name4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(C)CC3)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C(C)=O)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1.CN1CCC2(CC1)NC(=O)CN2Cc1ccccc1.CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1.Cc1ccc(S(=O)(=O)N2CCOC23CCN(C)CC3)cc1.O=C(c1ccc(S(=O)(=O)N2CCOC23CCNCC3)cc1)C(F)(F)F.O=S=O
InChIInChI=1S/C21H26N4O4S.C19H28N2O4S.C18H28N2O4S.C15H17F3N2O4S.2C15H21N3O.C15H22N2O3S.O2S/c1-15(26)16-5-7-18(8-6-16)30(28,29)25-19(14-17-4-3-11-22-17)20(27)23-21(25)9-12-24(2)13-10-21;1-3-4-11-20-12-9-19(10-13-20)21(14-15-25-19)26(23,24)18-7-5-17(6-8-18)16(2)22;1-3-4-11-19-12-9-18(10-13-19)20(14-15-24-18)25(21,22)17-7-5-16(23-2)6-8-17;16-15(17,18)13(21)11-1-3-12(4-2-11)25(22,23)20-9-10-24-14(20)5-7-19-8-6-14;1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13;1-17-9-7-15(8-10-17)16-14(19)12-18(15)11-13-5-3-2-4-6-13;1-13-3-5-14(6-4-13)21(18,19)17-11-12-20-15(17)7-9-16(2)10-8-15;1-3-2/h4-8,11,19H,3,9-10,12-14H2,1-2H3,(H,23,27);5-8H,3-4,9-15H2,1-2H3;5-8H,3-4,9-15H2,1-2H3;1-4,19H,5-10H2;2-6,16H,7-12H2,1H3;2-6H,7-12H2,1H3,(H,16,19);3-6H,7-12H2,1-2H3;
InChIKeyIUVMROQVCARFIG-UHFFFAOYSA-N
XLogP10.74
TPSA456.01 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002451.10
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Analyze 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone?
The IUPAC name of 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone (CID 158812315) is 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone?
The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(C)CC3)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(C(C)=O)cc1.CCCCN1CCC2(CC1)OCCN2S(=O)(=O)c1ccc(OC)cc1.CN1CCC2(CC1)NC(=O)CN2Cc1ccccc1.CN1CCC2(CC1)NCC(=O)N2Cc1ccccc1.Cc1ccc(S(=O)(=O)N2CCOC23CCN(C)CC3)cc1.O=C(c1ccc(S(=O)(=O)N2CCOC23CCNCC3)cc1)C(F)(F)F.O=S=O.
What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone?
The InChIKey is IUVMROQVCARFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S.C19H28N2O4S.C18H28N2O4S.C15H17F3N2O4S.2C15H21N3O.C15H22N2O3S.O2S/c1-15(26)16-5-7-18(8-6-16)30(28,29)25-19(14-17-4-3-11-22-17)20(27)23-21(25)9-12-24(2)13-10-21;1-3-4-11-20-12-9-19(10-13-20)21(14-15-25-19)26(23,24)18-7-5-17(6-8-18)16(2)22;1-3-4-11-19-12-9-18(10-13-19)20(14-15-24-18)25(21,22)17-7-5-16(23-2)6-8-17;16-15(17,18)13(21)11-1-3-12(4-2-11)25(22,23)20-9-10-24-14(20)5-7-19-8-6-14;1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13;1-17-9-7-15(8-10-17)16-14(19)12-18(15)11-13-5-3-2-4-6-13;1-13-3-5-14(6-4-13)21(18,19)17-11-12-20-15(17)7-9-16(2)10-8-15;1-3-2/h4-8,11,19H,3,9-10,12-14H2,1-2H3,(H,23,27);5-8H,3-4,9-15H2,1-2H3;5-8H,3-4,9-15H2,1-2H3;1-4,19H,5-10H2;2-6,16H,7-12H2,1H3;2-6H,7-12H2,1H3,(H,16,19);3-6H,7-12H2,1-2H3;.
What are the key properties of 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone?
4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone has a molecular weight of 2451.10 g/mol, XLogP of 10.74, 26 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfonyl-8-methyl-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one;8-butyl-4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[(8-butyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone;8-methyl-4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;sulfur dioxide;2,2,2-trifluoro-1-[4-(1-oxa-4,8-diazaspiro[4.5]decan-4-ylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 158812315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).