N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide

C25H35N3O3S — CID 164799357

IUPACN-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
SMILESC[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C25H35N3O3S/c1-25(19-31-22-13-11-21(12-14-22)20-8-4-3-5-9-20)18-28(24-10-6-7-16-26-24)17-15-23(25)27-32(2,29)30/h3-10,16,21-23,27H,11-15,17-19H2,1-2H3/t21?,22?,23-,25-/m0/s1
InChIKeyWAOAECMGWVCNQY-BKKSKEKOSA-N
MW457.64 g/mol
LogP3.96
Rot. Bonds7

About N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide

N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide (PubChem CID 164799357) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
PubChem CID164799357
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC NameN-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
SMILESC[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NS(C)(=O)=O
InChIInChI=1S/C25H35N3O3S/c1-25(19-31-22-13-11-21(12-14-22)20-8-4-3-5-9-20)18-28(24-10-6-7-16-26-24)17-15-23(25)27-32(2,29)30/h3-10,16,21-23,27H,11-15,17-19H2,1-2H3/t21?,22?,23-,25-/m0/s1
InChIKeyWAOAECMGWVCNQY-BKKSKEKOSA-N
XLogP3.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide (CID 164799357) is N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide is C[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide?
The InChIKey is WAOAECMGWVCNQY-BKKSKEKOSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-25(19-31-22-13-11-21(12-14-22)20-8-4-3-5-9-20)18-28(24-10-6-7-16-26-24)17-15-23(25)27-32(2,29)30/h3-10,16,21-23,27H,11-15,17-19H2,1-2H3/t21?,22?,23-,25-/m0/s1.
What are the key properties of N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide has a molecular weight of 457.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 164799357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).