N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide

C27H39N3O3S — CID 19696646

IUPACN-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCOc1ccc(N(CC2CCCCC2)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C27H39N3O3S/c1-33-26-16-15-24(30(34(2,31)32)20-21-10-5-3-6-11-21)18-23(26)19-29-25-14-9-17-28-27(25)22-12-7-4-8-13-22/h4,7-8,12-13,15-16,18,21,25,27-29H,3,5-6,9-11,14,17,19-20H2,1-2H3
InChIKeyGBCFVJHBLVWTJX-UHFFFAOYSA-N
MW485.69 g/mol
LogP4.62
Rot. Bonds9

About N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide

N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide (PubChem CID 19696646) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide
PubChem CID19696646
Molecular FormulaC27H39N3O3S
Molecular Weight485.69 g/mol
Exact Mass485.27
IUPAC NameN-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide
SMILESCOc1ccc(N(CC2CCCCC2)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C27H39N3O3S/c1-33-26-16-15-24(30(34(2,31)32)20-21-10-5-3-6-11-21)18-23(26)19-29-25-14-9-17-28-27(25)22-12-7-4-8-13-22/h4,7-8,12-13,15-16,18,21,25,27-29H,3,5-6,9-11,14,17,19-20H2,1-2H3
InChIKeyGBCFVJHBLVWTJX-UHFFFAOYSA-N
XLogP4.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide (CID 19696646) is N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide is COc1ccc(N(CC2CCCCC2)S(C)(=O)=O)cc1CNC1CCCNC1c1ccccc1.
What is the InChIKey of N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide?
The InChIKey is GBCFVJHBLVWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-33-26-16-15-24(30(34(2,31)32)20-21-10-5-3-6-11-21)18-23(26)19-29-25-14-9-17-28-27(25)22-12-7-4-8-13-22/h4,7-8,12-13,15-16,18,21,25,27-29H,3,5-6,9-11,14,17,19-20H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide?
N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide has a molecular weight of 485.69 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 19696646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).