5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid

C23H27FN4O4S — CID 50766824

IUPAC5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid
SMILESCCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2C)cc1C(=O)O
InChIInChI=1S/C23H27FN4O4S/c1-5-10-28-19(11-16(3)25-28)14-27(4)21-9-8-18(13-20(21)23(29)30)26-33(31,32)22-12-17(24)7-6-15(22)2/h6-9,11-13,26H,5,10,14H2,1-4H3,(H,29,30)
InChIKeyQLEBTQLVDAPESE-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.18
Rot. Bonds9

About 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid

5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid (PubChem CID 50766824) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid
PubChem CID50766824
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid
SMILESCCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2C)cc1C(=O)O
InChIInChI=1S/C23H27FN4O4S/c1-5-10-28-19(11-16(3)25-28)14-27(4)21-9-8-18(13-20(21)23(29)30)26-33(31,32)22-12-17(24)7-6-15(22)2/h6-9,11-13,26H,5,10,14H2,1-4H3,(H,29,30)
InChIKeyQLEBTQLVDAPESE-UHFFFAOYSA-N
XLogP4.18
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055776
5-[(4-methoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055784
5-[(4-ethoxyphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055789
5-[(3-fluorophenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]pyridine-3-carboxylic acid
CID 53024971
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766944
5-[(4-ethylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]pyridine-3-carboxylic acid
CID 53024970
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766745
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766939
2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060929
5-(ethylsulfonylamino)-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146071879
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055456

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid?
The IUPAC name of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid (CID 50766824) is 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid?
The canonical SMILES for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid is CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2C)cc1C(=O)O.
What is the InChIKey of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid?
The InChIKey is QLEBTQLVDAPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-5-10-28-19(11-16(3)25-28)14-27(4)21-9-8-18(13-20(21)23(29)30)26-33(31,32)22-12-17(24)7-6-15(22)2/h6-9,11-13,26H,5,10,14H2,1-4H3,(H,29,30).
What are the key properties of 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid?
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 50766824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).