N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

C23H32ClN3O4S2 — CID 118526992

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(CCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H32ClN3O4S2/c1-19(2)18-27(13-12-20-4-6-21(24)7-5-20)33(30,31)23-10-8-22(9-11-23)25-14-16-26(17-15-25)32(3,28)29/h4-11,19H,12-18H2,1-3H3
InChIKeyMMTZBJKUTRKTJB-UHFFFAOYSA-N
MW514.11 g/mol
LogP3.31
Rot. Bonds9

About N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (PubChem CID 118526992) has the molecular formula C23H32ClN3O4S2 and a molecular weight of 514.11 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
PubChem CID118526992
Molecular FormulaC23H32ClN3O4S2
Molecular Weight514.11 g/mol
Exact Mass513.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(CCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H32ClN3O4S2/c1-19(2)18-27(13-12-20-4-6-21(24)7-5-20)33(30,31)23-10-8-22(9-11-23)25-14-16-26(17-15-25)32(3,28)29/h4-11,19H,12-18H2,1-3H3
InChIKeyMMTZBJKUTRKTJB-UHFFFAOYSA-N
XLogP3.31
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (CID 118526992) is N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is CC(C)CN(CCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is MMTZBJKUTRKTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O4S2/c1-19(2)18-27(13-12-20-4-6-21(24)7-5-20)33(30,31)23-10-8-22(9-11-23)25-14-16-26(17-15-25)32(3,28)29/h4-11,19H,12-18H2,1-3H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 514.11 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 118526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).