2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide

C14H12ClNO3S2 — CID 107021766

IUPAC2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(S)ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO3S2/c1-21(18,19)11-5-2-9(3-6-11)16-14(17)12-8-10(20)4-7-13(12)15/h2-8,20H,1H3,(H,16,17)
InChIKeyJPYCVTOCQOGIIP-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.28
Rot. Bonds3

About 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide

2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide (PubChem CID 107021766) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
PubChem CID107021766
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Name2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2cc(S)ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO3S2/c1-21(18,19)11-5-2-9(3-6-11)16-14(17)12-8-10(20)4-7-13(12)15/h2-8,20H,1H3,(H,16,17)
InChIKeyJPYCVTOCQOGIIP-UHFFFAOYSA-N
XLogP3.28
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858
2-chloro-5-methylsulfonyl-N-(4-nitrophenyl)benzamide
CID 39753595
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
2-chloro-5-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 78769975
2-chloro-N-(3,4-difluorophenyl)-5-sulfanylbenzamide
CID 107020863
2-chloro-5-methylsulfonyl-N-[3-(phenylcarbamoylamino)phenyl]benzamide
CID 30753430
2-chloro-N-(3,5-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020390
2-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methylsulfonylbenzamide
CID 34168356
3-chloro-4-hydroxy-N-(4-methylsulfonylphenyl)benzamide
CID 28518831
2-chloro-N-(4-chloro-3-iodophenyl)-4-methylsulfonylbenzamide
CID 121004678
4-hydroxy-2-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 107671551
2-chloro-N-(4-chlorophenyl)-5-(methanesulfonamido)benzamide
CID 92685896

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide (CID 107021766) is 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide is CS(=O)(=O)c1ccc(NC(=O)c2cc(S)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide?
The InChIKey is JPYCVTOCQOGIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c1-21(18,19)11-5-2-9(3-6-11)16-14(17)12-8-10(20)4-7-13(12)15/h2-8,20H,1H3,(H,16,17).
What are the key properties of 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide?
2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide has a molecular weight of 341.84 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107021766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).