2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide

C16H17N3O3S2 — CID 100729456

IUPAC2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C16H17N3O3S2/c1-11(2)19-14-4-3-13(9-15(14)23-16(19)20)24(21,22)18-10-12-5-7-17-8-6-12/h3-9,11,18H,10H2,1-2H3
InChIKeyVOMUGMBVTLFCER-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.52
Rot. Bonds5

About 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide

2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100729456) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID100729456
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C16H17N3O3S2/c1-11(2)19-14-4-3-13(9-15(14)23-16(19)20)24(21,22)18-10-12-5-7-17-8-6-12/h3-9,11,18H,10H2,1-2H3
InChIKeyVOMUGMBVTLFCER-UHFFFAOYSA-N
XLogP2.52
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729148
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
N-[3-(N-methylanilino)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733501
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733945
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
2-oxo-N-(1-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 133207567
N-(2-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728487
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
N-(3-bromophenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728280
N-[(1R)-1-(2-methylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733682
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100734285

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide (CID 100729456) is 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide is CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccncc3)ccc21.
What is the InChIKey of 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is VOMUGMBVTLFCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-11(2)19-14-4-3-13(9-15(14)23-16(19)20)24(21,22)18-10-12-5-7-17-8-6-12/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 363.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100729456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).