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

C15H13ClN2O2S2 — CID 39622457

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C15H13ClN2O2S2/c1-10-8-11(16)6-7-14(10)22(19,20)17-9-15-18-12-4-2-3-5-13(12)21-15/h2-8,17H,9H2,1H3
InChIKeyRKTZEZSZUIQGGX-UHFFFAOYSA-N
MW352.87 g/mol
LogP3.74
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide (PubChem CID 39622457) has the molecular formula C15H13ClN2O2S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
PubChem CID39622457
Molecular FormulaC15H13ClN2O2S2
Molecular Weight352.87 g/mol
Exact Mass352.01
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide
SMILESCc1cc(Cl)ccc1S(=O)(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C15H13ClN2O2S2/c1-10-8-11(16)6-7-14(10)22(19,20)17-9-15-18-12-4-2-3-5-13(12)21-15/h2-8,17H,9H2,1H3
InChIKeyRKTZEZSZUIQGGX-UHFFFAOYSA-N
XLogP3.74
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2,3-dichlorobenzenesulfonamide
CID 32944413
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2,6-dichlorobenzenesulfonamide
CID 32944440
1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976980
N-(1,3-benzothiazol-2-ylmethyl)-3-(benzylsulfamoyl)-4-methylbenzamide
CID 55380920
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
N-(1,3-benzothiazol-2-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 32944502
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-3,5-dimethylaniline
CID 107573635
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide (CID 39622457) is N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide is Cc1cc(Cl)ccc1S(=O)(=O)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide?
The InChIKey is RKTZEZSZUIQGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S2/c1-10-8-11(16)6-7-14(10)22(19,20)17-9-15-18-12-4-2-3-5-13(12)21-15/h2-8,17H,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide has a molecular weight of 352.87 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 39622457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).