3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide

C26H29N3O3S — CID 2438347

IUPAC3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C26H29N3O3S/c1-21-11-13-24(14-12-21)27(2)33(31,32)25-10-6-9-23(19-25)26(30)29-17-15-28(16-18-29)20-22-7-4-3-5-8-22/h3-14,19H,15-18,20H2,1-2H3
InChIKeySEIIAEQUEJBNID-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.78
Rot. Bonds6

About 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide

3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 2438347) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
PubChem CID2438347
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1
InChIInChI=1S/C26H29N3O3S/c1-21-11-13-24(14-12-21)27(2)33(31,32)25-10-6-9-23(19-25)26(30)29-17-15-28(16-18-29)20-22-7-4-3-5-8-22/h3-14,19H,15-18,20H2,1-2H3
InChIKeySEIIAEQUEJBNID-UHFFFAOYSA-N
XLogP3.78
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide (CID 2438347) is 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is SEIIAEQUEJBNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-21-11-13-24(14-12-21)27(2)33(31,32)25-10-6-9-23(19-25)26(30)29-17-15-28(16-18-29)20-22-7-4-3-5-8-22/h3-14,19H,15-18,20H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide?
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 2438347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).