N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide

C15H12BrClN2O2S2 — CID 27664967

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClN2O2S2/c1-19(9-15-18-12-4-2-3-5-13(12)22-15)23(20,21)14-7-6-10(16)8-11(14)17/h2-8H,9H2,1H3
InChIKeyYHUIFRTVZLPBQI-UHFFFAOYSA-N
MW431.76 g/mol
LogP4.53
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide

N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide (PubChem CID 27664967) has the molecular formula C15H12BrClN2O2S2 and a molecular weight of 431.76 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
PubChem CID27664967
Molecular FormulaC15H12BrClN2O2S2
Molecular Weight431.76 g/mol
Exact Mass429.92
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
SMILESCN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClN2O2S2/c1-19(9-15-18-12-4-2-3-5-13(12)22-15)23(20,21)14-7-6-10(16)8-11(14)17/h2-8H,9H2,1H3
InChIKeyYHUIFRTVZLPBQI-UHFFFAOYSA-N
XLogP4.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981
N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide
CID 32944440
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 9189911
2-[2-bromo-2-(4-bromo-2-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66460240
2-[2-(4-bromo-2-chlorophenyl)-2-chloroethyl]-1,3-benzothiazole
CID 66460949
4-bromo-2-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
CID 115611951
N-[(4-bromophenyl)methyl]-2-chloro-N,4-dimethylbenzenesulfonamide
CID 32675568
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 41440134
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-bromo-2-fluorophenyl)acetamide
CID 8801647
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide (CID 27664967) is N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide is CN(Cc1nc2ccccc2s1)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide?
The InChIKey is YHUIFRTVZLPBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O2S2/c1-19(9-15-18-12-4-2-3-5-13(12)22-15)23(20,21)14-7-6-10(16)8-11(14)17/h2-8H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide has a molecular weight of 431.76 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 27664967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).