(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide

C20H20ClN3O4S2 — CID 26857146

IUPAC(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
SMILESCOc1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H20ClN3O4S2/c1-28-14-7-10-16-18(12-14)29-20(22-16)23-19(25)17-4-2-3-11-24(17)30(26,27)15-8-5-13(21)6-9-15/h5-10,12,17H,2-4,11H2,1H3,(H,22,23,25)/t17-/m0/s1
InChIKeyUEEHZRQCWUJZBV-KRWDZBQOSA-N
MW465.98 g/mol
LogP4.14
Rot. Bonds5

About (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide

(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide (PubChem CID 26857146) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
PubChem CID26857146
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC Name(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
SMILESCOc1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H20ClN3O4S2/c1-28-14-7-10-16-18(12-14)29-20(22-16)23-19(25)17-4-2-3-11-24(17)30(26,27)15-8-5-13(21)6-9-15/h5-10,12,17H,2-4,11H2,1H3,(H,22,23,25)/t17-/m0/s1
InChIKeyUEEHZRQCWUJZBV-KRWDZBQOSA-N
XLogP4.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 93046580
2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 42065241
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724
methyl 2-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 16827538
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380
1-(4-chlorophenyl)sulfonyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 16925178
1-(4-chlorobenzoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17119260
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
methyl 4-[(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052543
(2S)-N-(5-chloro-2-methylphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8927392
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827627

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide (CID 26857146) is (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide is COc1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
The InChIKey is UEEHZRQCWUJZBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-28-14-7-10-16-18(12-14)29-20(22-16)23-19(25)17-4-2-3-11-24(17)30(26,27)15-8-5-13(21)6-9-15/h5-10,12,17H,2-4,11H2,1H3,(H,22,23,25)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide?
(2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 26857146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).