N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C20H19Cl2N3O4S2 — CID 16829241

IUPACN-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)C2)cc1
InChIInChI=1S/C20H19Cl2N3O4S2/c1-29-13-4-6-14(7-5-13)31(27,28)25-10-2-3-12(11-25)19(26)24-20-23-18-16(30-20)9-8-15(21)17(18)22/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,26)
InChIKeyBYOGHODTDNHBII-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.65
Rot. Bonds5

About N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16829241) has the molecular formula C20H19Cl2N3O4S2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16829241
Molecular FormulaC20H19Cl2N3O4S2
Molecular Weight500.43 g/mol
Exact Mass499.02
IUPAC NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)C2)cc1
InChIInChI=1S/C20H19Cl2N3O4S2/c1-29-13-4-6-14(7-5-13)31(27,28)25-10-2-3-12(11-25)19(26)24-20-23-18-16(30-20)9-8-15(21)17(18)22/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,26)
InChIKeyBYOGHODTDNHBII-UHFFFAOYSA-N
XLogP4.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862951
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
(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-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862782
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828858
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16829241) is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)C2)cc1.
What is the InChIKey of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BYOGHODTDNHBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S2/c1-29-13-4-6-14(7-5-13)31(27,28)25-10-2-3-12(11-25)19(26)24-20-23-18-16(30-20)9-8-15(21)17(18)22/h4-9,12H,2-3,10-11H2,1H3,(H,23,24,26).
What are the key properties of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16829241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).