3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide

C26H37N5O4S — CID 46333477

IUPAC3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide
SMILESCCCCN(CC)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2NC(C)=O)c1
InChIInChI=1S/C26H37N5O4S/c1-5-7-14-30(6-2)26(33)21-9-11-24(31-15-12-27-13-16-31)23(18-21)29-36(34,35)25-17-19(3)8-10-22(25)28-20(4)32/h8-11,17-18,27,29H,5-7,12-16H2,1-4H3,(H,28,32)
InChIKeyUYYFDQFLOLPYAP-UHFFFAOYSA-N
MW515.68 g/mol
LogP3.43
Rot. Bonds10

About 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide

3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide (PubChem CID 46333477) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide
PubChem CID46333477
Molecular FormulaC26H37N5O4S
Molecular Weight515.68 g/mol
Exact Mass515.26
IUPAC Name3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide
SMILESCCCCN(CC)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2NC(C)=O)c1
InChIInChI=1S/C26H37N5O4S/c1-5-7-14-30(6-2)26(33)21-9-11-24(31-15-12-27-13-16-31)23(18-21)29-36(34,35)25-17-19(3)8-10-22(25)28-20(4)32/h8-11,17-18,27,29H,5-7,12-16H2,1-4H3,(H,28,32)
InChIKeyUYYFDQFLOLPYAP-UHFFFAOYSA-N
XLogP3.43
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide (CID 46333477) is 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide is CCCCN(CC)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2cc(C)ccc2NC(C)=O)c1.
What is the InChIKey of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide?
The InChIKey is UYYFDQFLOLPYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-5-7-14-30(6-2)26(33)21-9-11-24(31-15-12-27-13-16-31)23(18-21)29-36(34,35)25-17-19(3)8-10-22(25)28-20(4)32/h8-11,17-18,27,29H,5-7,12-16H2,1-4H3,(H,28,32).
What are the key properties of 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide?
3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide has a molecular weight of 515.68 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-5-methylphenyl)sulfonylamino]-N-butyl-N-ethyl-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 46333477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).