4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide

C14H11ClN2O4S3 — CID 50839978

IUPAC4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C14H11ClN2O4S3/c1-23(18,19)14-16-12-7-4-10(8-13(12)22-14)17-24(20,21)11-5-2-9(15)3-6-11/h2-8,17H,1H3
InChIKeyARQCZLLLBUCMRA-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.15
Rot. Bonds4

About 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide

4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide (PubChem CID 50839978) has the molecular formula C14H11ClN2O4S3 and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
PubChem CID50839978
Molecular FormulaC14H11ClN2O4S3
Molecular Weight402.91 g/mol
Exact Mass401.96
IUPAC Name4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
SMILESCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C14H11ClN2O4S3/c1-23(18,19)14-16-12-7-4-10(8-13(12)22-14)17-24(20,21)11-5-2-9(15)3-6-11/h2-8,17H,1H3
InChIKeyARQCZLLLBUCMRA-UHFFFAOYSA-N
XLogP3.15
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839912
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 46392568
N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide
CID 50839837
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934058
N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 16934052
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 50839904
N-(2-methyl-1,3-benzothiazol-6-yl)-4-propylbenzenesulfonamide
CID 59018198
N-[6-[(3-chlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325489
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide (CID 50839978) is 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide is CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
The InChIKey is ARQCZLLLBUCMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S3/c1-23(18,19)14-16-12-7-4-10(8-13(12)22-14)17-24(20,21)11-5-2-9(15)3-6-11/h2-8,17H,1H3.
What are the key properties of 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide?
4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide has a molecular weight of 402.91 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide is sourced from PubChem (CID 50839978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).