3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide

C14H12ClNO3S2 — CID 87731949

IUPAC3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
SMILESO=C(CS)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO3S2/c15-11-2-1-3-13(8-11)21(18,19)16-12-6-4-10(5-7-12)14(17)9-20/h1-8,16,20H,9H2
InChIKeyBLLOSURJQUCKOK-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.25
Rot. Bonds5

About 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide

3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide (PubChem CID 87731949) has the molecular formula C14H12ClNO3S2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
PubChem CID87731949
Molecular FormulaC14H12ClNO3S2
Molecular Weight341.84 g/mol
Exact Mass340.99
IUPAC Name3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
SMILESO=C(CS)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO3S2/c15-11-2-1-3-13(8-11)21(18,19)16-12-6-4-10(5-7-12)14(17)9-20/h1-8,16,20H,9H2
InChIKeyBLLOSURJQUCKOK-UHFFFAOYSA-N
XLogP3.25
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.25
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

3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
2-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide
CID 87732153
3-chloro-N-(4-chloro-3-hydroxyphenyl)benzenesulfonamide
CID 64788491
3-chloro-N-[4-(diethylamino)phenyl]benzenesulfonamide
CID 3839904
N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11462996
3-chloro-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 82885473
3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
CID 112990324
3-chloro-N-[4-(2-phenylethylamino)phenyl]benzenesulfonamide
CID 112983297
3-chloro-N-[4-[methyl(methylsulfonyl)amino]phenyl]benzenesulfonamide
CID 113094344
3-chloro-N-(4-ethyl-3-methylphenyl)benzenesulfonamide
CID 71013468
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-chlorobenzenesulfonamide
CID 110369727

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide (CID 87731949) is 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide is O=C(CS)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide?
The InChIKey is BLLOSURJQUCKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S2/c15-11-2-1-3-13(8-11)21(18,19)16-12-6-4-10(5-7-12)14(17)9-20/h1-8,16,20H,9H2.
What are the key properties of 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide?
3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide has a molecular weight of 341.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2-sulfanylacetyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 87731949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).