3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide

C23H32FN3O4S2 — CID 118526820

IUPAC3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESCC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1
InChIInChI=1S/C23H32FN3O4S2/c1-19(2)18-27(12-11-20-7-5-4-6-8-20)33(30,31)21-9-10-23(22(24)17-21)25-13-15-26(16-14-25)32(3,28)29/h4-10,17,19H,11-16,18H2,1-3H3
InChIKeyZCTFXAPEEKBHAC-UHFFFAOYSA-N
MW497.66 g/mol
LogP2.80
Rot. Bonds9

About 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide

3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 118526820) has the molecular formula C23H32FN3O4S2 and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID118526820
Molecular FormulaC23H32FN3O4S2
Molecular Weight497.66 g/mol
Exact Mass497.18
IUPAC Name3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
SMILESCC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1
InChIInChI=1S/C23H32FN3O4S2/c1-19(2)18-27(12-11-20-7-5-4-6-8-20)33(30,31)21-9-10-23(22(24)17-21)25-13-15-26(16-14-25)32(3,28)29/h4-10,17,19H,11-16,18H2,1-3H3
InChIKeyZCTFXAPEEKBHAC-UHFFFAOYSA-N
XLogP2.80
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 118526820) is 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide is CC(C)CN(CCc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is ZCTFXAPEEKBHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O4S2/c1-19(2)18-27(12-11-20-7-5-4-6-8-20)33(30,31)21-9-10-23(22(24)17-21)25-13-15-26(16-14-25)32(3,28)29/h4-10,17,19H,11-16,18H2,1-3H3.
What are the key properties of 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 497.66 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 118526820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).