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

C23H33N3O4S2 — CID 118527009

IUPACN-(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)cc1
InChIInChI=1S/C23H33N3O4S2/c1-20(2)19-26(14-13-21-7-5-4-6-8-21)32(29,30)23-11-9-22(10-12-23)24-15-17-25(18-16-24)31(3,27)28/h4-12,20H,13-19H2,1-3H3
InChIKeyYXQTUZBZOIRWAM-UHFFFAOYSA-N
MW479.67 g/mol
LogP2.66
Rot. Bonds9

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

N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 118527009) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide
PubChem CID118527009
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC NameN-(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)cc1
InChIInChI=1S/C23H33N3O4S2/c1-20(2)19-26(14-13-21-7-5-4-6-8-21)32(29,30)23-11-9-22(10-12-23)24-15-17-25(18-16-24)31(3,27)28/h4-12,20H,13-19H2,1-3H3
InChIKeyYXQTUZBZOIRWAM-UHFFFAOYSA-N
XLogP2.66
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.66
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-phenylethyl)benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 118527009) is N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 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)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is YXQTUZBZOIRWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-20(2)19-26(14-13-21-7-5-4-6-8-21)32(29,30)23-11-9-22(10-12-23)24-15-17-25(18-16-24)31(3,27)28/h4-12,20H,13-19H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide?
N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 479.67 g/mol, XLogP of 2.66, 9 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-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 118527009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).