4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide

C21H29N3O2S — CID 11740935

IUPAC4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-19-9-11-21(12-10-19)27(25,26)22-13-5-6-14-23-15-17-24(18-16-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-18H2,1H3
InChIKeyAHTUYJSMIBBIDE-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.88
Rot. Bonds8

About 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide

4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide (PubChem CID 11740935) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide
PubChem CID11740935
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-19-9-11-21(12-10-19)27(25,26)22-13-5-6-14-23-15-17-24(18-16-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-18H2,1H3
InChIKeyAHTUYJSMIBBIDE-UHFFFAOYSA-N
XLogP2.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylpiperazin-1-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide (CID 11740935) is 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide?
The InChIKey is AHTUYJSMIBBIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-19-9-11-21(12-10-19)27(25,26)22-13-5-6-14-23-15-17-24(18-16-23)20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-18H2,1H3.
What are the key properties of 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide?
4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 11740935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).