(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide

C23H22ClNO3S2 — CID 10671635

IUPAC(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
SMILESC[S+](C)C(C(=O)c1ccccc1)C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H22ClNO3S2/c1-29(2)23(22(26)18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)25-30(27,28)20-15-13-19(24)14-16-20/h3-16,21,23H,1-2H3
InChIKeyPGPZSSQUMDQSRZ-UHFFFAOYSA-N
MW460.02 g/mol
LogP5.27
Rot. Bonds8

About (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide

(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide (PubChem CID 10671635) has the molecular formula C23H22ClNO3S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide.

Molecular Properties

Compound Name(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
PubChem CID10671635
Molecular FormulaC23H22ClNO3S2
Molecular Weight460.02 g/mol
Exact Mass459.07
IUPAC Name(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
SMILESC[S+](C)C(C(=O)c1ccccc1)C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H22ClNO3S2/c1-29(2)23(22(26)18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)25-30(27,28)20-15-13-19(24)14-16-20/h3-16,21,23H,1-2H3
InChIKeyPGPZSSQUMDQSRZ-UHFFFAOYSA-N
XLogP5.27
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide
CID 10788531
[1-(benzenesulfonamido)-3-oxo-1,3-diphenylpropan-2-yl]-dimethylsulfanium
CID 10788532
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
CID 155885036
(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
CID 11061623
CID 176507833
CID 176507833
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
2-(benzenesulfonyl)-1-(4-chlorophenyl)propan-1-one
CID 62916858
1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
CID 11839356
2-[(4-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 16604920
2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
[2-(4-dimethylsulfonio-5-oxo-5-phenylpent-1-en-3-yl)phenyl]-(4-methylphenyl)sulfonylazanide
CID 177487463

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide?
The IUPAC name of (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide (CID 10671635) is (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide.
What is the SMILES notation for (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide?
The canonical SMILES for (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide is C[S+](C)C(C(=O)c1ccccc1)C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide?
The InChIKey is PGPZSSQUMDQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3S2/c1-29(2)23(22(26)18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)25-30(27,28)20-15-13-19(24)14-16-20/h3-16,21,23H,1-2H3.
What are the key properties of (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide?
(4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide has a molecular weight of 460.02 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfonyl-(2-dimethylsulfonio-3-oxo-1,3-diphenylpropyl)azanide is sourced from PubChem (CID 10671635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).