(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide

C23H33ClN2O3S — CID 71453048

About (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide (PubChem CID 71453048) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
• PubChem CID: 71453048
• Molecular Formula: C23H33ClN2O3S
• Molecular Weight: 453.05 g/mol
• Exact Mass: 452.19
• IUPAC Name: (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1
• InChI: InChI=1S/C23H33ClN2O3S/c1-15-18(24)8-5-9-19(15)30(28,29)26-12-6-7-16(14-26)21(27)25-20-13-17-10-11-23(20,4)22(17,2)3/h5,8-9,16-17,20H,6-7,10-14H2,1-4H3,(H,25,27)/t16-,17+,20-,23-/m0/s1
• InChIKey: MHUVSJCDOKWREY-OITUCODZSA-N
• XLogP: 4.38
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide (CID 71453048) is (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C1.

What is the InChIKey of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?

The InChIKey is MHUVSJCDOKWREY-OITUCODZSA-N. The full InChI is InChI=1S/C23H33ClN2O3S/c1-15-18(24)8-5-9-19(15)30(28,29)26-12-6-7-16(14-26)21(27)25-20-13-17-10-11-23(20,4)22(17,2)3/h5,8-9,16-17,20H,6-7,10-14H2,1-4H3,(H,25,27)/t16-,17+,20-,23-/m0/s1.

What are the key properties of (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide?

(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide has a molecular weight of 453.05 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperidine-3-carboxamide is sourced from PubChem (CID 71453048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).