4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide

C24H36N4O4S2 — CID 10369020

IUPAC4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)cc1
InChIInChI=1S/C24H36N4O4S2/c1-20(2)33(29,30)26-22-7-6-8-23(19-22)28-17-15-27(16-18-28)14-5-4-13-25-34(31,32)24-11-9-21(3)10-12-24/h6-12,19-20,25-26H,4-5,13-18H2,1-3H3
InChIKeyZMFVNZUAHQQACM-UHFFFAOYSA-N
MW508.71 g/mol
LogP3.03
Rot. Bonds11

About 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide

4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide (PubChem CID 10369020) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide
PubChem CID10369020
Molecular FormulaC24H36N4O4S2
Molecular Weight508.71 g/mol
Exact Mass508.22
IUPAC Name4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)cc1
InChIInChI=1S/C24H36N4O4S2/c1-20(2)33(29,30)26-22-7-6-8-23(19-22)28-17-15-27(16-18-28)14-5-4-13-25-34(31,32)24-11-9-21(3)10-12-24/h6-12,19-20,25-26H,4-5,13-18H2,1-3H3
InChIKeyZMFVNZUAHQQACM-UHFFFAOYSA-N
XLogP3.03
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide (CID 10369020) is 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide?
The InChIKey is ZMFVNZUAHQQACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S2/c1-20(2)33(29,30)26-22-7-6-8-23(19-22)28-17-15-27(16-18-28)14-5-4-13-25-34(31,32)24-11-9-21(3)10-12-24/h6-12,19-20,25-26H,4-5,13-18H2,1-3H3.
What are the key properties of 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide?
4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide has a molecular weight of 508.71 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-[3-(propan-2-ylsulfonylamino)phenyl]piperazin-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 10369020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).