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

C22H31N3O4S2 — CID 90201096

IUPACN-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-19(2)17-25(18-20-7-5-4-6-8-20)31(28,29)22-11-9-21(10-12-22)23-13-15-24(16-14-23)30(3,26)27/h4-12,19H,13-18H2,1-3H3
InChIKeyCTFCUUWJIZCYKR-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.62
Rot. Bonds8

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

N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (PubChem CID 90201096) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
PubChem CID90201096
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H31N3O4S2/c1-19(2)17-25(18-20-7-5-4-6-8-20)31(28,29)22-11-9-21(10-12-22)23-13-15-24(16-14-23)30(3,26)27/h4-12,19H,13-18H2,1-3H3
InChIKeyCTFCUUWJIZCYKR-UHFFFAOYSA-N
XLogP2.62
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide (CID 90201096) is N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is CC(C)CN(Cc1ccccc1)S(=O)(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is CTFCUUWJIZCYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-19(2)17-25(18-20-7-5-4-6-8-20)31(28,29)22-11-9-21(10-12-22)23-13-15-24(16-14-23)30(3,26)27/h4-12,19H,13-18H2,1-3H3.
What are the key properties of N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide?
N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 465.64 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 90201096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).