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

C27H43N3O4S — CID 46104149

IUPACN-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide
SMILESCCCCCCCCS(=O)(=O)N1CCC(C(=O)NC2CCCC[C@H]2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C27H43N3O4S/c1-2-3-4-5-6-12-21-35(33,34)30-19-17-23(18-20-30)27(32)29-25-16-11-10-15-24(25)28-26(31)22-13-8-7-9-14-22/h7-9,13-14,23-25H,2-6,10-12,15-21H2,1H3,(H,28,31)(H,29,32)/t24-,25?/m1/s1
InChIKeyLFYOUKZPYPQIMV-IKOFQBKESA-N
MW505.73 g/mol
LogP4.25
Rot. Bonds12

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

N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide (PubChem CID 46104149) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide
PubChem CID46104149
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC NameN-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide
SMILESCCCCCCCCS(=O)(=O)N1CCC(C(=O)NC2CCCC[C@H]2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C27H43N3O4S/c1-2-3-4-5-6-12-21-35(33,34)30-19-17-23(18-20-30)27(32)29-25-16-11-10-15-24(25)28-26(31)22-13-8-7-9-14-22/h7-9,13-14,23-25H,2-6,10-12,15-21H2,1H3,(H,28,31)(H,29,32)/t24-,25?/m1/s1
InChIKeyLFYOUKZPYPQIMV-IKOFQBKESA-N
XLogP4.25
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 51071678
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
CID 51070997
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-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 51071042
N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-nonanoylpiperidine-4-carboxamide
CID 51071092
N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079
1-ethylsulfonyl-N-[(1S,2R)-2-methylcyclohexyl]piperidine-4-carboxamide
CID 40516825

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide (CID 46104149) is N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide is CCCCCCCCS(=O)(=O)N1CCC(C(=O)NC2CCCC[C@H]2NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide?
The InChIKey is LFYOUKZPYPQIMV-IKOFQBKESA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-2-3-4-5-6-12-21-35(33,34)30-19-17-23(18-20-30)27(32)29-25-16-11-10-15-24(25)28-26(31)22-13-8-7-9-14-22/h7-9,13-14,23-25H,2-6,10-12,15-21H2,1H3,(H,28,31)(H,29,32)/t24-,25?/m1/s1.
What are the key properties of N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide?
N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide has a molecular weight of 505.73 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46104149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).