N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide

C21H31N3O4S — CID 51071678

IUPACN-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-2-29(27,28)24-14-12-17(13-15-24)21(26)23-19-11-7-6-10-18(19)22-20(25)16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,22,25)(H,23,26)/t18-,19-/m1/s1
InChIKeyJBTAUGXIOMJWTJ-RTBURBONSA-N
MW421.56 g/mol
LogP1.91
Rot. Bonds6

About N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide

N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 51071678) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID51071678
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H31N3O4S/c1-2-29(27,28)24-14-12-17(13-15-24)21(26)23-19-11-7-6-10-18(19)22-20(25)16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,22,25)(H,23,26)/t18-,19-/m1/s1
InChIKeyJBTAUGXIOMJWTJ-RTBURBONSA-N
XLogP1.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide
CID 46104149
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 51071212
N-[(1R,2R)-2-benzamidocyclohexyl]-1-propanoylpiperidine-4-carboxamide
CID 51071021
N-[(1R,2R)-2-benzamidocyclohexyl]-1-naphthalen-1-ylsulfonylpiperidine-4-carboxamide
CID 51071217
4-N-[(2R)-2-benzamidocyclohexyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 46103923
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 51071677
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
CID 51070997
1-ethylsulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 40516825
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 51071042
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-fluorobenzoyl)piperidine-4-carboxamide
CID 51071046
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
CID 93013562
N-[2-(aminomethyl)cyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119612379

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 51071678) is N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is JBTAUGXIOMJWTJ-RTBURBONSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-2-29(27,28)24-14-12-17(13-15-24)21(26)23-19-11-7-6-10-18(19)22-20(25)16-8-4-3-5-9-16/h3-5,8-9,17-19H,2,6-7,10-15H2,1H3,(H,22,25)(H,23,26)/t18-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 51071678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).