N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide

C19H19N3O3S2 — CID 91938372

IUPACN-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
SMILESCN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nc4ccccc4s3)ccc21
InChIInChI=1S/C19H19N3O3S2/c1-19(2)11-17(23)22(3)15-9-8-12(10-13(15)19)27(24,25)21-18-20-14-6-4-5-7-16(14)26-18/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyWBUBQTYBTJLMRH-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.74
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide

N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide (PubChem CID 91938372) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
PubChem CID91938372
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
SMILESCN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nc4ccccc4s3)ccc21
InChIInChI=1S/C19H19N3O3S2/c1-19(2)11-17(23)22(3)15-9-8-12(10-13(15)19)27(24,25)21-18-20-14-6-4-5-7-16(14)26-18/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyWBUBQTYBTJLMRH-UHFFFAOYSA-N
XLogP3.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4,4-trimethyl-2-oxo-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3H-quinoline-6-sulfonamide
CID 91958551
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-[2-(1,3-benzothiazol-2-yl)phenyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 24602664
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
1,4,4-trimethyl-6-piperidin-1-ylsulfonyl-3H-quinolin-2-one
CID 91938381
N-[5-(dimethylamino)pentan-2-yl]-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
CID 91958647
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
1-methyl-N-[6-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonylamino]-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 167270799
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
N-(1,3-benzothiazol-2-yl)-4-chloro-2,5-dimethylbenzenesulfonamide
CID 19683407
N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
CID 60661212
2-amino-N-(1,3-benzothiazol-2-yl)-5-fluorobenzenesulfonamide
CID 60986077

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide (CID 91938372) is N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide is CN1C(=O)CC(C)(C)c2cc(S(=O)(=O)Nc3nc4ccccc4s3)ccc21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
The InChIKey is WBUBQTYBTJLMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-19(2)11-17(23)22(3)15-9-8-12(10-13(15)19)27(24,25)21-18-20-14-6-4-5-7-16(14)26-18/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide?
N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide is sourced from PubChem (CID 91938372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).