N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

C22H30ClN3O4S2 — CID 90201077

IUPACN-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-5-4-6-20(23)15-19)32(29,30)22-9-7-21(8-10-22)24-11-13-25(14-12-24)31(3,27)28/h4-10,15,18H,11-14,16-17H2,1-3H3
InChIKeyVYLVBEMIHBILAS-UHFFFAOYSA-N
MW500.09 g/mol
LogP3.27
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide

N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (PubChem CID 90201077) has the molecular formula C22H30ClN3O4S2 and a molecular weight of 500.09 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
PubChem CID90201077
Molecular FormulaC22H30ClN3O4S2
Molecular Weight500.09 g/mol
Exact Mass499.14
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-5-4-6-20(23)15-19)32(29,30)22-9-7-21(8-10-22)24-11-13-25(14-12-24)31(3,27)28/h4-10,15,18H,11-14,16-17H2,1-3H3
InChIKeyVYLVBEMIHBILAS-UHFFFAOYSA-N
XLogP3.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (CID 90201077) is N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is CC(C)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is VYLVBEMIHBILAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S2/c1-18(2)16-26(17-19-5-4-6-20(23)15-19)32(29,30)22-9-7-21(8-10-22)24-11-13-25(14-12-24)31(3,27)28/h4-10,15,18H,11-14,16-17H2,1-3H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 500.09 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 90201077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).