N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

C17H17ClN2O3S2 — CID 100735297

IUPACN-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C)ccc21
InChIInChI=1S/C17H17ClN2O3S2/c1-3-8-20-15-7-5-13(10-16(15)24-17(20)21)25(22,23)19-14-6-4-12(18)9-11(14)2/h4-7,9-10,19H,3,8H2,1-2H3
InChIKeyNXXAEUABUZIYKV-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.24
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide

N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 100735297) has the molecular formula C17H17ClN2O3S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
PubChem CID100735297
Molecular FormulaC17H17ClN2O3S2
Molecular Weight396.92 g/mol
Exact Mass396.04
IUPAC NameN-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C)ccc21
InChIInChI=1S/C17H17ClN2O3S2/c1-3-8-20-15-7-5-13(10-16(15)24-17(20)21)25(22,23)19-14-6-4-12(18)9-11(14)2/h4-7,9-10,19H,3,8H2,1-2H3
InChIKeyNXXAEUABUZIYKV-UHFFFAOYSA-N
XLogP4.24
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075152
N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
2-oxo-N-(2-propan-2-yloxyphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738641
ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100736746
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
N-[(1S)-1-(3,4-dimethylphenyl)propyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738440
ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100737251
N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081166

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide (CID 100735297) is N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)cc3C)ccc21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NXXAEUABUZIYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S2/c1-3-8-20-15-7-5-13(10-16(15)24-17(20)21)25(22,23)19-14-6-4-12(18)9-11(14)2/h4-7,9-10,19H,3,8H2,1-2H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide?
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 396.92 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100735297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).