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

C24H32F3N3O4S2 — CID 74762670

IUPACN-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H32F3N3O4S2/c1-18(2)16-30(17-19-6-4-5-7-23(19)24(25,26)27)36(33,34)22-10-8-20(9-11-22)28-21-12-14-29(15-13-21)35(3,31)32/h4-11,18,21,28H,12-17H2,1-3H3
InChIKeyRQGOFVOEBXQQJA-UHFFFAOYSA-N
MW547.67 g/mol
LogP4.39
Rot. Bonds9

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

N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 74762670) has the molecular formula C24H32F3N3O4S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID74762670
Molecular FormulaC24H32F3N3O4S2
Molecular Weight547.67 g/mol
Exact Mass547.18
IUPAC NameN-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H32F3N3O4S2/c1-18(2)16-30(17-19-6-4-5-7-23(19)24(25,26)27)36(33,34)22-10-8-20(9-11-22)28-21-12-14-29(15-13-21)35(3,31)32/h4-11,18,21,28H,12-17H2,1-3H3
InChIKeyRQGOFVOEBXQQJA-UHFFFAOYSA-N
XLogP4.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 74762670) is N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is RQGOFVOEBXQQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O4S2/c1-18(2)16-30(17-19-6-4-5-7-23(19)24(25,26)27)36(33,34)22-10-8-20(9-11-22)28-21-12-14-29(15-13-21)35(3,31)32/h4-11,18,21,28H,12-17H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 547.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-[(1-methylsulfonylpiperidin-4-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 74762670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).