3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride

C14H11Cl2NO3S — CID 110823511

IUPAC3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H11Cl2NO3S/c15-12-6-4-10(5-7-12)9-17-14(18)11-2-1-3-13(8-11)21(16,19)20/h1-8H,9H2,(H,17,18)
InChIKeyMLASUYDZUDPZQY-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.20
Rot. Bonds4

About 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride

3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride (PubChem CID 110823511) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
PubChem CID110823511
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C14H11Cl2NO3S/c15-12-6-4-10(5-7-12)9-17-14(18)11-2-1-3-13(8-11)21(16,19)20/h1-8H,9H2,(H,17,18)
InChIKeyMLASUYDZUDPZQY-UHFFFAOYSA-N
XLogP3.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741409
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
N-[(4-chlorophenyl)methyl]-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565294
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-3-chlorobenzamide
CID 130431453
3-(2-phenylethylcarbamoyl)benzenesulfonyl chloride
CID 110823487
1-N-[(4-chlorophenyl)methyl]-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054581
N-[(4-chlorophenyl)methyl]-3-(difluoromethoxy)benzamide
CID 2092118
1-N-benzyl-3-N-(4-chlorophenyl)benzene-1,3-dicarboxamide
CID 109054145
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
CID 26454671
N-[(4-chlorophenyl)methyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786642

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride (CID 110823511) is 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride is O=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride?
The InChIKey is MLASUYDZUDPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c15-12-6-4-10(5-7-12)9-17-14(18)11-2-1-3-13(8-11)21(16,19)20/h1-8H,9H2,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride?
3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride has a molecular weight of 344.22 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylcarbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 110823511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).