(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C22H32N2O3S — CID 125042158

IUPAC(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C22H32N2O3S/c25-22(23-21-15-18-10-11-19(21)14-18)20-9-4-12-24(16-20)28(26,27)13-5-8-17-6-2-1-3-7-17/h1-3,6-7,18-21H,4-5,8-16H2,(H,23,25)/t18-,19-,20-,21+/m0/s1
InChIKeyFRSASWJQHLKMAS-XSDIEEQYSA-N
MW404.58 g/mol
LogP2.97
Rot. Bonds7

About (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 125042158) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID125042158
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C22H32N2O3S/c25-22(23-21-15-18-10-11-19(21)14-18)20-9-4-12-24(16-20)28(26,27)13-5-8-17-6-2-1-3-7-17/h1-3,6-7,18-21H,4-5,8-16H2,(H,23,25)/t18-,19-,20-,21+/m0/s1
InChIKeyFRSASWJQHLKMAS-XSDIEEQYSA-N
XLogP2.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 98699611
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
(3S)-N-(2,6-difluorophenyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28579455
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3S)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384770
(3R)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384764
(3R)-N-[(1S)-1-phenylpropyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 94019844
N-(2-phenylpropyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 133239662
(3R)-1-(3-phenylpropylsulfonyl)-N-[4-(phenylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 94864145

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 125042158) is (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is FRSASWJQHLKMAS-XSDIEEQYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c25-22(23-21-15-18-10-11-19(21)14-18)20-9-4-12-24(16-20)28(26,27)13-5-8-17-6-2-1-3-7-17/h1-3,6-7,18-21H,4-5,8-16H2,(H,23,25)/t18-,19-,20-,21+/m0/s1.
What are the key properties of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 125042158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).