2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid

C22H29N3O4S — CID 50766120

IUPAC2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)O)CC1
InChIInChI=1S/C22H29N3O4S/c1-5-24-8-10-25(11-9-24)20-7-6-18(14-19(20)22(26)27)23-30(28,29)21-13-16(3)15(2)12-17(21)4/h6-7,12-14,23H,5,8-11H2,1-4H3,(H,26,27)
InChIKeyCUMZRKDIQXEIBD-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid

2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766120) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
PubChem CID50766120
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
SMILESCCN1CCN(c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)O)CC1
InChIInChI=1S/C22H29N3O4S/c1-5-24-8-10-25(11-9-24)20-7-6-18(14-19(20)22(26)27)23-30(28,29)21-13-16(3)15(2)12-17(21)4/h6-7,12-14,23H,5,8-11H2,1-4H3,(H,26,27)
InChIKeyCUMZRKDIQXEIBD-UHFFFAOYSA-N
XLogP3.25
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 92888009
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
N-[(2R)-butan-2-yl]-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 92880535
N,N-dimethyl-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 50822497
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
N-butyl-N-ethyl-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 20972197

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid (CID 50766120) is 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is CCN1CCN(c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is CUMZRKDIQXEIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-5-24-8-10-25(11-9-24)20-7-6-18(14-19(20)22(26)27)23-30(28,29)21-13-16(3)15(2)12-17(21)4/h6-7,12-14,23H,5,8-11H2,1-4H3,(H,26,27).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid?
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 431.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).