N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H22ClN3O4S2 — CID 16862951

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4c(C)ccc(Cl)c4s3)C2)cc1
InChIInChI=1S/C21H22ClN3O4S2/c1-13-5-10-17(22)19-18(13)23-21(30-19)24-20(26)14-4-3-11-25(12-14)31(27,28)16-8-6-15(29-2)7-9-16/h5-10,14H,3-4,11-12H2,1-2H3,(H,23,24,26)
InChIKeyZKOVIVXTEOUSEW-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.31
Rot. Bonds5

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16862951) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16862951
Molecular FormulaC21H22ClN3O4S2
Molecular Weight480.01 g/mol
Exact Mass479.07
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4c(C)ccc(Cl)c4s3)C2)cc1
InChIInChI=1S/C21H22ClN3O4S2/c1-13-5-10-17(22)19-18(13)23-21(30-19)24-20(26)14-4-3-11-25(12-14)31(27,28)16-8-6-15(29-2)7-9-16/h5-10,14H,3-4,11-12H2,1-2H3,(H,23,24,26)
InChIKeyZKOVIVXTEOUSEW-UHFFFAOYSA-N
XLogP4.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829241
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829245
(3S)-N-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126380777
(3S)-N-(2,6-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41302135
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
(3S)-N-(2,5-dimethylpyrazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 42109687
N-(2-chloro-4,5-dimethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 24685730

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16862951) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4c(C)ccc(Cl)c4s3)C2)cc1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZKOVIVXTEOUSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-13-5-10-17(22)19-18(13)23-21(30-19)24-20(26)14-4-3-11-25(12-14)31(27,28)16-8-6-15(29-2)7-9-16/h5-10,14H,3-4,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16862951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).