N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide

C24H36N2O2S — CID 69421248

IUPACN-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(C)[C@@H]2C=C[C@H](N3CCC[C@@H](C4CCCCC4)C3)C2)c1
InChIInChI=1S/C24H36N2O2S/c1-19-8-6-12-24(16-19)29(27,28)25(2)22-13-14-23(17-22)26-15-7-11-21(18-26)20-9-4-3-5-10-20/h6,8,12-14,16,20-23H,3-5,7,9-11,15,17-18H2,1-2H3/t21-,22-,23+/m1/s1
InChIKeyCGLGHTZDDHSCSH-ZLNRFVROSA-N
MW416.63 g/mol
LogP4.60
Rot. Bonds5

About N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide

N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide (PubChem CID 69421248) has the molecular formula C24H36N2O2S and a molecular weight of 416.63 g/mol. Its IUPAC name is N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide
PubChem CID69421248
Molecular FormulaC24H36N2O2S
Molecular Weight416.63 g/mol
Exact Mass416.25
IUPAC NameN-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(C)[C@@H]2C=C[C@H](N3CCC[C@@H](C4CCCCC4)C3)C2)c1
InChIInChI=1S/C24H36N2O2S/c1-19-8-6-12-24(16-19)29(27,28)25(2)22-13-14-23(17-22)26-15-7-11-21(18-26)20-9-4-3-5-10-20/h6,8,12-14,16,20-23H,3-5,7,9-11,15,17-18H2,1-2H3/t21-,22-,23+/m1/s1
InChIKeyCGLGHTZDDHSCSH-ZLNRFVROSA-N
XLogP4.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide (CID 69421248) is N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N(C)[C@@H]2C=C[C@H](N3CCC[C@@H](C4CCCCC4)C3)C2)c1.
What is the InChIKey of N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is CGLGHTZDDHSCSH-ZLNRFVROSA-N. The full InChI is InChI=1S/C24H36N2O2S/c1-19-8-6-12-24(16-19)29(27,28)25(2)22-13-14-23(17-22)26-15-7-11-21(18-26)20-9-4-3-5-10-20/h6,8,12-14,16,20-23H,3-5,7,9-11,15,17-18H2,1-2H3/t21-,22-,23+/m1/s1.
What are the key properties of N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide?
N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 416.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-[(3S)-3-cyclohexylpiperidin-1-yl]cyclopent-2-en-1-yl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 69421248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).