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

C20H27ClN2O3S — CID 98699611

IUPAC(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C20H27ClN2O3S/c21-18-6-2-1-4-17(18)13-27(25,26)23-9-3-5-16(12-23)20(24)22-19-11-14-7-8-15(19)10-14/h1-2,4,6,14-16,19H,3,5,7-13H2,(H,22,24)/t14-,15-,16-,19+/m0/s1
InChIKeyYZBKVDPEILMMTR-IUVQAAGXSA-N
MW410.97 g/mol
LogP3.19
Rot. Bonds5

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

(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 98699611) has the molecular formula C20H27ClN2O3S and a molecular weight of 410.97 g/mol. Its IUPAC name is (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID98699611
Molecular FormulaC20H27ClN2O3S
Molecular Weight410.97 g/mol
Exact Mass410.14
IUPAC Name(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1
InChIInChI=1S/C20H27ClN2O3S/c21-18-6-2-1-4-17(18)13-27(25,26)23-9-3-5-16(12-23)20(24)22-19-11-14-7-8-15(19)10-14/h1-2,4,6,14-16,19H,3,5,7-13H2,(H,22,24)/t14-,15-,16-,19+/m0/s1
InChIKeyYZBKVDPEILMMTR-IUVQAAGXSA-N
XLogP3.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-1-[(2-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 53283589
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 92641524
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-cyclohexylpiperidine-3-carboxamide
CID 92641525
(3R)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100672958
(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125042158
(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,6-dimethylphenyl)piperidine-3-carboxamide
CID 92641545
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 92641554
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92641636
(3R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765425
(3S)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 124765426
(3R)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 92641578
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50809028

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 98699611) is (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1.
What is the InChIKey of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is YZBKVDPEILMMTR-IUVQAAGXSA-N. The full InChI is InChI=1S/C20H27ClN2O3S/c21-18-6-2-1-4-17(18)13-27(25,26)23-9-3-5-16(12-23)20(24)22-19-11-14-7-8-15(19)10-14/h1-2,4,6,14-16,19H,3,5,7-13H2,(H,22,24)/t14-,15-,16-,19+/m0/s1.
What are the key properties of (3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 410.97 g/mol, XLogP of 3.19, 5 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-[(2-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98699611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).