N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide

C27H43N3O4S — CID 51070997

IUPACN-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
SMILESCCCCCCCCS(=O)(=O)N1CCCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)C1
InChIInChI=1S/C27H43N3O4S/c1-2-3-4-5-6-12-20-35(33,34)30-19-13-16-23(21-30)27(32)29-25-18-11-10-17-24(25)28-26(31)22-14-8-7-9-15-22/h7-9,14-15,23-25H,2-6,10-13,16-21H2,1H3,(H,28,31)(H,29,32)/t23?,24-,25-/m1/s1
InChIKeyQJDAWXMSNGARPX-OPWSDZRHSA-N
MW505.73 g/mol
LogP4.25
Rot. Bonds12

About N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide

N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide (PubChem CID 51070997) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
PubChem CID51070997
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC NameN-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
SMILESCCCCCCCCS(=O)(=O)N1CCCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)C1
InChIInChI=1S/C27H43N3O4S/c1-2-3-4-5-6-12-20-35(33,34)30-19-13-16-23(21-30)27(32)29-25-18-11-10-17-24(25)28-26(31)22-14-8-7-9-15-22/h7-9,14-15,23-25H,2-6,10-13,16-21H2,1H3,(H,28,31)(H,29,32)/t23?,24-,25-/m1/s1
InChIKeyQJDAWXMSNGARPX-OPWSDZRHSA-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-[(2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-4-carboxamide
CID 46104149
N-[(1R,2R)-2-benzamidocyclohexyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 51071678
(3S)-1-(4-acetamidophenyl)sulfonyl-N-[(1R,2R)-2-benzamidocyclohexyl]piperidine-3-carboxamide
CID 93013562
N-[1-(1-propylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]benzamide
CID 42959145
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(benzenesulfonyl)piperidine-4-carboxamide
CID 51071212
(3R)-N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-heptanoylpiperidine-3-carboxamide
CID 93013723
(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125042158
N-[(1R,2R)-2-[(4-fluorobenzoyl)amino]cyclohexyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-3-carboxamide
CID 51071241
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 51070988
(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 93013544
N-[(1R,2R)-2-benzamidocyclohexyl]-1-propanoylpiperidine-4-carboxamide
CID 51071021

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide (CID 51070997) is N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide is CCCCCCCCS(=O)(=O)N1CCCC(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2ccccc2)C1.
What is the InChIKey of N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide?
The InChIKey is QJDAWXMSNGARPX-OPWSDZRHSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-2-3-4-5-6-12-20-35(33,34)30-19-13-16-23(21-30)27(32)29-25-18-11-10-17-24(25)28-26(31)22-14-8-7-9-15-22/h7-9,14-15,23-25H,2-6,10-13,16-21H2,1H3,(H,28,31)(H,29,32)/t23?,24-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide?
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-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-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 51070997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).