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

C23H30F3N3O4S2 — CID 90200758

IUPACN-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H30F3N3O4S2/c1-18(2)16-29(17-19-6-4-5-7-22(19)23(24,25)26)35(32,33)21-10-8-20(9-11-21)27-12-14-28(15-13-27)34(3,30)31/h4-11,18H,12-17H2,1-3H3
InChIKeyYMEMKJPAOZOOFS-UHFFFAOYSA-N
MW533.64 g/mol
LogP3.63
Rot. Bonds8

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

N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 90200758) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID90200758
Molecular FormulaC23H30F3N3O4S2
Molecular Weight533.64 g/mol
Exact Mass533.16
IUPAC NameN-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H30F3N3O4S2/c1-18(2)16-29(17-19-6-4-5-7-22(19)23(24,25)26)35(32,33)21-10-8-20(9-11-21)27-12-14-28(15-13-27)34(3,30)31/h4-11,18H,12-17H2,1-3H3
InChIKeyYMEMKJPAOZOOFS-UHFFFAOYSA-N
XLogP3.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 90200758) is N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is YMEMKJPAOZOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-18(2)16-29(17-19-6-4-5-7-22(19)23(24,25)26)35(32,33)21-10-8-20(9-11-21)27-12-14-28(15-13-27)34(3,30)31/h4-11,18H,12-17H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 533.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 90200758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).