4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane

C92H127N15O21S5 — CID 157174342

About 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane

4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane (PubChem CID 157174342) has the molecular formula C92H127N15O21S5 and a molecular weight of 1939.45 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane
• PubChem CID: 157174342
• Molecular Formula: C92H127N15O21S5
• Molecular Weight: 1939.45 g/mol
• Exact Mass: 1937.79
• IUPAC Name: 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane
• SMILES: CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(CC2CC2)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(=O)NC23CCNCC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(CC2CC2)CC3)cc1.COc1ccc(S(=O)(=O)N2CCOC23CCN(C(C)C)CC3)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(CC2)NCCCO3)cc1
• InChI: InChI=1S/C24H30N4O4S.C22H33N3O4S.C17H26N2O4S.C15H19N3O4S.C14H19N3O5S/c1-17(29)19-6-8-21(9-7-19)33(31,32)28-22(15-20-3-2-12-25-20)23(30)26-24(28)10-13-27(14-11-24)16-18-4-5-18;1-17(26)19-6-8-21(9-7-19)30(27,28)25-16-20(15-23(2)3)29-22(25)10-12-24(13-11-22)14-18-4-5-18;1-14(2)18-10-8-17(9-11-18)19(12-13-23-17)24(20,21)16-6-4-15(22-3)5-7-16;1-11(19)12-2-4-13(5-3-12)23(21,22)18-10-14(20)17-15(18)6-8-16-9-7-15;18-17(19)12-2-4-13(5-3-12)23(20,21)16-9-6-14(7-10-16)15-8-1-11-22-14/h3,6-9,12,18,22H,2,4-5,10-11,13-16H2,1H3,(H,26,30);6-9,18,20H,4-5,10-16H2,1-3H3;4-7,14H,8-13H2,1-3H3;2-5,16H,6-10H2,1H3,(H,17,20);2-5,15H,1,6-11H2
• InChIKey: ANVHVGIASFKDTF-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 425.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.45
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane?

The IUPAC name of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane (CID 157174342) is 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane?

The canonical SMILES for 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane is CC(=O)c1ccc(S(=O)(=O)N2C(CC3=CCC=N3)C(=O)NC23CCN(CC2CC2)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(=O)NC23CCNCC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(CC2CC2)CC3)cc1.COc1ccc(S(=O)(=O)N2CCOC23CCN(C(C)C)CC3)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(CC2)NCCCO3)cc1.

What is the InChIKey of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane?

The InChIKey is ANVHVGIASFKDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.C22H33N3O4S.C17H26N2O4S.C15H19N3O4S.C14H19N3O5S/c1-17(29)19-6-8-21(9-7-19)33(31,32)28-22(15-20-3-2-12-25-20)23(30)26-24(28)10-13-27(14-11-24)16-18-4-5-18;1-17(26)19-6-8-21(9-7-19)30(27,28)25-16-20(15-23(2)3)29-22(25)10-12-24(13-11-22)14-18-4-5-18;1-14(2)18-10-8-17(9-11-18)19(12-13-23-17)24(20,21)16-6-4-15(22-3)5-7-16;1-11(19)12-2-4-13(5-3-12)23(21,22)18-10-14(20)17-15(18)6-8-16-9-7-15;18-17(19)12-2-4-13(5-3-12)23(20,21)16-9-6-14(7-10-16)15-8-1-11-22-14/h3,6-9,12,18,22H,2,4-5,10-11,13-16H2,1H3,(H,26,30);6-9,18,20H,4-5,10-16H2,1-3H3;4-7,14H,8-13H2,1-3H3;2-5,16H,6-10H2,1H3,(H,17,20);2-5,15H,1,6-11H2.

What are the key properties of 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane?

4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane has a molecular weight of 1939.45 g/mol, XLogP of 7.46, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenyl)sulfonyl-8-(cyclopropylmethyl)-3-(3H-pyrrol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-2-one;4-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;1-[4-[[8-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone;4-(4-methoxyphenyl)sulfonyl-8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decane;9-(4-nitrophenyl)sulfonyl-1-oxa-5,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 157174342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).