4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C23H21N3O3S2 — CID 41047133

IUPAC4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-3-31(28,29)19-10-8-17(9-11-19)22(27)26(15-18-6-4-5-13-24-18)23-25-20-12-7-16(2)14-21(20)30-23/h4-14H,3,15H2,1-2H3
InChIKeyCNVUAYMGKIXLGX-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.64
Rot. Bonds6

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

4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41047133) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41047133
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C23H21N3O3S2/c1-3-31(28,29)19-10-8-17(9-11-19)22(27)26(15-18-6-4-5-13-24-18)23-25-20-12-7-16(2)14-21(20)30-23/h4-14H,3,15H2,1-2H3
InChIKeyCNVUAYMGKIXLGX-UHFFFAOYSA-N
XLogP4.64
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519225
N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 44993421
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-6-carboxamide
CID 43986983
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 40699733
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 16831333
N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055738
2-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41047124
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319411
4-(benzenesulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 41087174
4-(4-chlorophenyl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 41087615
4-bromo-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055745

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41047133) is 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is CNVUAYMGKIXLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-3-31(28,29)19-10-8-17(9-11-19)22(27)26(15-18-6-4-5-13-24-18)23-25-20-12-7-16(2)14-21(20)30-23/h4-14H,3,15H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 451.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41047133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).