N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

C21H16ClN3O3S2 — CID 16823083

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H16ClN3O3S2/c1-30(27,28)19-8-3-2-7-16(19)20(26)25(13-15-6-4-5-11-23-15)21-24-17-10-9-14(22)12-18(17)29-21/h2-12H,13H2,1H3
InChIKeyRXRICDOESAIETR-UHFFFAOYSA-N
MW457.96 g/mol
LogP4.60
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 16823083) has the molecular formula C21H16ClN3O3S2 and a molecular weight of 457.96 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID16823083
Molecular FormulaC21H16ClN3O3S2
Molecular Weight457.96 g/mol
Exact Mass457.03
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H16ClN3O3S2/c1-30(27,28)19-8-3-2-7-16(19)20(26)25(13-15-6-4-5-11-23-15)21-24-17-10-9-14(22)12-18(17)29-21/h2-12H,13H2,1H3
InChIKeyRXRICDOESAIETR-UHFFFAOYSA-N
XLogP4.60
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16830219
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055982
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
N-(6-chloro-1,3-benzothiazol-2-yl)-2,5-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 16849144
4-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519228
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41340835
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987973
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055938
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697581
2,4-difluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986383

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide (CID 16823083) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is CS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is RXRICDOESAIETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S2/c1-30(27,28)19-8-3-2-7-16(19)20(26)25(13-15-6-4-5-11-23-15)21-24-17-10-9-14(22)12-18(17)29-21/h2-12H,13H2,1H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 457.96 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 16823083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).