(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide

C27H36N2O3S — CID 125077423

About (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide

(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 125077423) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 125077423
• Molecular Formula: C27H36N2O3S
• Molecular Weight: 468.66 g/mol
• Exact Mass: 468.24
• IUPAC Name: (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide
• SMILES: C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H36N2O3S/c1-21(24-16-15-23-12-5-6-13-25(23)19-24)28-27(30)26-14-7-17-29(20-26)33(31,32)18-8-11-22-9-3-2-4-10-22/h2-4,9-10,15-16,19,21,26H,5-8,11-14,17-18,20H2,1H3,(H,28,30)/t21-,26-/m0/s1
• InChIKey: BLBZDDTXHHPTQG-LVXARBLLSA-N
• XLogP: 4.42
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.66
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide (CID 125077423) is (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCCC2.

What is the InChIKey of (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is BLBZDDTXHHPTQG-LVXARBLLSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-21(24-16-15-23-12-5-6-13-25(23)19-24)28-27(30)26-14-7-17-29(20-26)33(31,32)18-8-11-22-9-3-2-4-10-22/h2-4,9-10,15-16,19,21,26H,5-8,11-14,17-18,20H2,1H3,(H,28,30)/t21-,26-/m0/s1.

What are the key properties of (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide?

(3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 468.66 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-phenylpropylsulfonyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 125077423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).