N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

C20H20ClN3O5S3 — CID 16828311

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H20ClN3O5S3/c1-31(26,27)16-7-2-3-8-17(16)32(28,29)24-11-9-13(10-12-24)19(25)23-20-22-18-14(21)5-4-6-15(18)30-20/h2-8,13H,9-12H2,1H3,(H,22,23,25)
InChIKeyIRCVRSXOKGRLTI-UHFFFAOYSA-N
MW514.05 g/mol
LogP3.39
Rot. Bonds5

About N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16828311) has the molecular formula C20H20ClN3O5S3 and a molecular weight of 514.05 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16828311
Molecular FormulaC20H20ClN3O5S3
Molecular Weight514.05 g/mol
Exact Mass513.03
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(Cl)cccc3s2)CC1
InChIInChI=1S/C20H20ClN3O5S3/c1-31(26,27)16-7-2-3-8-17(16)32(28,29)24-11-9-13(10-12-24)19(25)23-20-22-18-14(21)5-4-6-15(18)30-20/h2-8,13H,9-12H2,1H3,(H,22,23,25)
InChIKeyIRCVRSXOKGRLTI-UHFFFAOYSA-N
XLogP3.39
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828358
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
methyl 2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16828350
N-(6-methyl-2-pyridinyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935097
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 31892224
N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828488
N-(2,3-dimethylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935092
N-(2-methylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935080
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831616
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide (CID 16828311) is N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3c(Cl)cccc3s2)CC1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is IRCVRSXOKGRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S3/c1-31(26,27)16-7-2-3-8-17(16)32(28,29)24-11-9-13(10-12-24)19(25)23-20-22-18-14(21)5-4-6-15(18)30-20/h2-8,13H,9-12H2,1H3,(H,22,23,25).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16828311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).