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

C20H21N3O4S2 — CID 100800625

IUPAC(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-27-17-5-7-18(8-6-17)29(25,26)23-10-2-3-14(13-23)20(24)22-16-4-9-19-15(11-16)12-21-28-19/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyWKRQLDSCFPPXNP-CQSZACIVSA-N
MW431.54 g/mol
LogP3.34
Rot. Bonds5

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

(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100800625) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100800625
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1
InChIInChI=1S/C20H21N3O4S2/c1-27-17-5-7-18(8-6-17)29(25,26)23-10-2-3-14(13-23)20(24)22-16-4-9-19-15(11-16)12-21-28-19/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyWKRQLDSCFPPXNP-CQSZACIVSA-N
XLogP3.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2-benzothiazol-5-yl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 133159643
(3S)-N-(1,2-benzothiazol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 125048783
(3S)-N-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 126380777
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
(3S)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 125062238
(3R)-N-(1,2-benzothiazol-5-yl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779776
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
1-(benzenesulfonyl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 2991035
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922
(3S)-1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 1456755
(3R)-N-(4-carbamoylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9207182
1-(4-methoxyphenyl)sulfonyl-N-(6-piperidin-1-yl-3-pyridinyl)piperidine-3-carboxamide
CID 24601879

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 100800625) is (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1.
What is the InChIKey of (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WKRQLDSCFPPXNP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-27-17-5-7-18(8-6-17)29(25,26)23-10-2-3-14(13-23)20(24)22-16-4-9-19-15(11-16)12-21-28-19/h4-9,11-12,14H,2-3,10,13H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,2-benzothiazol-5-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100800625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).