4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide

C18H18ClNO4S2 — CID 18866905

IUPAC4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide
SMILESCc1ccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H18ClNO4S2/c1-13-3-6-16(11-14(13)2)20(17-9-10-25(21,22)12-17)26(23,24)18-7-4-15(19)5-8-18/h3-11,17H,12H2,1-2H3
InChIKeyAZCYQSDCOXGORI-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.46
Rot. Bonds4

About 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide

4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide (PubChem CID 18866905) has the molecular formula C18H18ClNO4S2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide
PubChem CID18866905
Molecular FormulaC18H18ClNO4S2
Molecular Weight411.93 g/mol
Exact Mass411.04
IUPAC Name4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide
SMILESCc1ccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C18H18ClNO4S2/c1-13-3-6-16(11-14(13)2)20(17-9-10-25(21,22)12-17)26(23,24)18-7-4-15(19)5-8-18/h3-11,17H,12H2,1-2H3
InChIKeyAZCYQSDCOXGORI-UHFFFAOYSA-N
XLogP3.46
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylbenzenesulfonamide
CID 4628212
4-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 40817585
4-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 40817586
5-chloro-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-phenylbenzenesulfonamide
CID 129400571
N-(4-chlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3,4-dimethylbenzamide
CID 2981379
N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzenesulfonamide
CID 27307815
N-(2,3-dichlorophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methylbenzenesulfonamide
CID 21237300
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 5164890
2-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954753
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 51400330
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide
CID 18554246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide (CID 18866905) is 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide is Cc1ccc(N(C2C=CS(=O)(=O)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide?
The InChIKey is AZCYQSDCOXGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S2/c1-13-3-6-16(11-14(13)2)20(17-9-10-25(21,22)12-17)26(23,24)18-7-4-15(19)5-8-18/h3-11,17H,12H2,1-2H3.
What are the key properties of 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide?
4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide has a molecular weight of 411.93 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzenesulfonamide is sourced from PubChem (CID 18866905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).