5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide

C21H24ClN3O5S — CID 24820032

IUPAC5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-3-30-18-7-5-17(6-8-18)23-31(28,29)20-14-16(4-9-19(20)22)21(27)25-12-10-24(11-13-25)15(2)26/h4-9,14,23H,3,10-13H2,1-2H3
InChIKeyMBFQQPIUPGJVAD-UHFFFAOYSA-N
MW465.96 g/mol
LogP2.84
Rot. Bonds6

About 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide

5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide (PubChem CID 24820032) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
PubChem CID24820032
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1
InChIInChI=1S/C21H24ClN3O5S/c1-3-30-18-7-5-17(6-8-18)23-31(28,29)20-14-16(4-9-19(20)22)21(27)25-12-10-24(11-13-25)15(2)26/h4-9,14,23H,3,10-13H2,1-2H3
InChIKeyMBFQQPIUPGJVAD-UHFFFAOYSA-N
XLogP2.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide?
The IUPAC name of 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide (CID 24820032) is 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2Cl)cc1.
What is the InChIKey of 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide?
The InChIKey is MBFQQPIUPGJVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-3-30-18-7-5-17(6-8-18)23-31(28,29)20-14-16(4-9-19(20)22)21(27)25-12-10-24(11-13-25)15(2)26/h4-9,14,23H,3,10-13H2,1-2H3.
What are the key properties of 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide?
5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide has a molecular weight of 465.96 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 24820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).