4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide

C24H23N3O3S2 — CID 41087174

IUPAC4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
SMILESCc1ccc2nc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C24H23N3O3S2/c1-18-12-13-21-22(16-18)31-24(26-21)27(17-19-8-5-6-14-25-19)23(28)11-7-15-32(29,30)20-9-3-2-4-10-20/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3
InChIKeyPQVHGMIMVFEMFC-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.79
Rot. Bonds8

About 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide

4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 41087174) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
PubChem CID41087174
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Name4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
SMILESCc1ccc2nc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1
InChIInChI=1S/C24H23N3O3S2/c1-18-12-13-21-22(16-18)31-24(26-21)27(17-19-8-5-6-14-25-19)23(28)11-7-15-32(29,30)20-9-3-2-4-10-20/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3
InChIKeyPQVHGMIMVFEMFC-UHFFFAOYSA-N
XLogP4.79
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 16831333
4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 41087615
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047124
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087467
N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087323
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087324
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087329
2-(benzenesulfonyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047135
4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047133
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087326

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide (CID 41087174) is 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide is Cc1ccc2nc(N(Cc3ccccn3)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
The InChIKey is PQVHGMIMVFEMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-18-12-13-21-22(16-18)31-24(26-21)27(17-19-8-5-6-14-25-19)23(28)11-7-15-32(29,30)20-9-3-2-4-10-20/h2-6,8-10,12-14,16H,7,11,15,17H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide?
4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 465.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 41087174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).