4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one

C63H69Cl4N9O11S3 — CID 158319447

IUPAC4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
SMILESC=C(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)CN3Cc2ccccc2)cc1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)N1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)N1
InChIInChI=1S/C23H27N3O3S.2C20H21Cl2N3O4S/c1-18(2)20-8-10-21(11-9-20)30(28,29)26-14-12-23(13-15-26)24-22(27)17-25(23)16-19-6-4-3-5-7-19;21-16-10-15(11-17(22)19(16)27)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14;21-15-10-16(22)19(27)17(11-15)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14/h3-11H,1,12-17H2,2H3,(H,24,27);2*1-5,10-11,27H,6-9,12-13H2,(H,23,26)
InChIKeyGOQVDENAJNSCES-UHFFFAOYSA-N
MW1366.31 g/mol
LogP8.46
Rot. Bonds13

About 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one

4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one (PubChem CID 158319447) has the molecular formula C63H69Cl4N9O11S3 and a molecular weight of 1366.31 g/mol. Its IUPAC name is 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
PubChem CID158319447
Molecular FormulaC63H69Cl4N9O11S3
Molecular Weight1366.31 g/mol
Exact Mass1363.30
IUPAC Name4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one
SMILESC=C(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)CN3Cc2ccccc2)cc1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)N1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)N1
InChIInChI=1S/C23H27N3O3S.2C20H21Cl2N3O4S/c1-18(2)20-8-10-21(11-9-20)30(28,29)26-14-12-23(13-15-26)24-22(27)17-25(23)16-19-6-4-3-5-7-19;21-16-10-15(11-17(22)19(16)27)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14;21-15-10-16(22)19(27)17(11-15)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14/h3-11H,1,12-17H2,2H3,(H,24,27);2*1-5,10-11,27H,6-9,12-13H2,(H,23,26)
InChIKeyGOQVDENAJNSCES-UHFFFAOYSA-N
XLogP8.46
TPSA249.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.31
LogP ≤ 58.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Analyze 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one (CID 158319447) is 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one is C=C(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)CN3Cc2ccccc2)cc1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)CC2)N1.O=C1CN(Cc2ccccc2)C2(CCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)CC2)N1.
What is the InChIKey of 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?
The InChIKey is GOQVDENAJNSCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S.2C20H21Cl2N3O4S/c1-18(2)20-8-10-21(11-9-20)30(28,29)26-14-12-23(13-15-26)24-22(27)17-25(23)16-19-6-4-3-5-7-19;21-16-10-15(11-17(22)19(16)27)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14;21-15-10-16(22)19(27)17(11-15)30(28,29)25-8-6-20(7-9-25)23-18(26)13-24(20)12-14-4-2-1-3-5-14/h3-11H,1,12-17H2,2H3,(H,24,27);2*1-5,10-11,27H,6-9,12-13H2,(H,23,26).
What are the key properties of 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one?
4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1366.31 g/mol, XLogP of 8.46, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(3,5-dichloro-2-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one;4-benzyl-8-(4-prop-1-en-2-ylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158319447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).