N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide

C24H35N3O4S2 — CID 71599002

IUPACN-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H35N3O4S2/c1-20(2)17-27(33(30,31)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-24-13-15-26(16-14-24)32(3,28)29/h4-12,20,24-25H,13-19H2,1-3H3
InChIKeyPFEQYBXSEQGXQA-UHFFFAOYSA-N
MW493.70 g/mol
LogP3.51
Rot. Bonds10

About N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide

N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide (PubChem CID 71599002) has the molecular formula C24H35N3O4S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide
PubChem CID71599002
Molecular FormulaC24H35N3O4S2
Molecular Weight493.70 g/mol
Exact Mass493.21
IUPAC NameN-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide
SMILESCC(C)CN(Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H35N3O4S2/c1-20(2)17-27(33(30,31)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-24-13-15-26(16-14-24)32(3,28)29/h4-12,20,24-25H,13-19H2,1-3H3
InChIKeyPFEQYBXSEQGXQA-UHFFFAOYSA-N
XLogP3.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide (CID 71599002) is N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide is CC(C)CN(Cc1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide?
The InChIKey is PFEQYBXSEQGXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S2/c1-20(2)17-27(33(30,31)19-22-7-5-4-6-8-22)18-21-9-11-23(12-10-21)25-24-13-15-26(16-14-24)32(3,28)29/h4-12,20,24-25H,13-19H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide?
N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 493.70 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]phenyl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 71599002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).