5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

C25H26FN3O4S — CID 92887947

IUPAC5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)O)C[C@@H]2C)c1
InChIInChI=1S/C25H26FN3O4S/c1-17-4-3-5-21(14-17)29-13-12-28(16-18(29)2)24-11-8-20(15-23(24)25(30)31)27-34(32,33)22-9-6-19(26)7-10-22/h3-11,14-15,18,27H,12-13,16H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyCBBJCDAOEQDXHW-SFHVURJKSA-N
MW483.57 g/mol
LogP4.35
Rot. Bonds6

About 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (PubChem CID 92887947) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
PubChem CID92887947
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)O)C[C@@H]2C)c1
InChIInChI=1S/C25H26FN3O4S/c1-17-4-3-5-21(14-17)29-13-12-28(16-18(29)2)24-11-8-20(15-23(24)25(30)31)27-34(32,33)22-9-6-19(26)7-10-22/h3-11,14-15,18,27H,12-13,16H2,1-2H3,(H,30,31)/t18-/m0/s1
InChIKeyCBBJCDAOEQDXHW-SFHVURJKSA-N
XLogP4.35
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.35
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

5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055189
5-[(3-fluorophenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746316
2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 92746322
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671
5-(methanesulfonamido)-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746310
5-[(2,4-dimethylphenyl)sulfonylamino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 92746313
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060685
3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 95064015
5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747636
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (CID 92887947) is 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is Cc1cccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)O)C[C@@H]2C)c1.
What is the InChIKey of 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is CBBJCDAOEQDXHW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-17-4-3-5-21(14-17)29-13-12-28(16-18(29)2)24-11-8-20(15-23(24)25(30)31)27-34(32,33)22-9-6-19(26)7-10-22/h3-11,14-15,18,27H,12-13,16H2,1-2H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 483.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 92887947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).