5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid

C23H29FN4O5S — CID 50766248

IUPAC5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H29FN4O5S/c1-15(2)25-22(29)14-27-8-10-28(11-9-27)20-7-6-18(13-19(20)23(30)31)26-34(32,33)21-12-17(24)5-4-16(21)3/h4-7,12-13,15,26H,8-11,14H2,1-3H3,(H,25,29)(H,30,31)
InChIKeyKIQRWLGDYIRPPQ-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.28
Rot. Bonds8

About 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 50766248) has the molecular formula C23H29FN4O5S and a molecular weight of 492.57 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
PubChem CID50766248
Molecular FormulaC23H29FN4O5S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Name5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H29FN4O5S/c1-15(2)25-22(29)14-27-8-10-28(11-9-27)20-7-6-18(13-19(20)23(30)31)26-34(32,33)21-12-17(24)5-4-16(21)3/h4-7,12-13,15,26H,8-11,14H2,1-3H3,(H,25,29)(H,30,31)
InChIKeyKIQRWLGDYIRPPQ-UHFFFAOYSA-N
XLogP2.28
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887999
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055048
2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766196
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766496
2-(4-ethylpiperazin-1-yl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766120
5-(ethylsulfonylamino)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766240
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611
6-[(3-fluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50773030
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid (CID 50766248) is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCN(CC(=O)NC(C)C)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is KIQRWLGDYIRPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5S/c1-15(2)25-22(29)14-27-8-10-28(11-9-27)20-7-6-18(13-19(20)23(30)31)26-34(32,33)21-12-17(24)5-4-16(21)3/h4-7,12-13,15,26H,8-11,14H2,1-3H3,(H,25,29)(H,30,31).
What are the key properties of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid?
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 492.57 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).