N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

C17H17ClN2O3S2 — CID 100729347

IUPACN-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C17H17ClN2O3S2/c1-10(2)20-15-7-6-13(9-16(15)24-17(20)21)25(22,23)19-14-8-12(18)5-4-11(14)3/h4-10,19H,1-3H3
InChIKeyYHQVWBICCNIMNG-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.41
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide

N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100729347) has the molecular formula C17H17ClN2O3S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
PubChem CID100729347
Molecular FormulaC17H17ClN2O3S2
Molecular Weight396.92 g/mol
Exact Mass396.04
IUPAC NameN-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C
InChIInChI=1S/C17H17ClN2O3S2/c1-10(2)20-15-7-6-13(9-16(15)24-17(20)21)25(22,23)19-14-8-12(18)5-4-11(14)3/h4-10,19H,1-3H3
InChIKeyYHQVWBICCNIMNG-UHFFFAOYSA-N
XLogP4.41
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730465
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732919
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732739
N-[1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207594
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729659
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide (CID 100729347) is N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is YHQVWBICCNIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S2/c1-10(2)20-15-7-6-13(9-16(15)24-17(20)21)25(22,23)19-14-8-12(18)5-4-11(14)3/h4-10,19H,1-3H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide?
N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 396.92 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100729347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).