2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

C24H29FN4O4S — CID 50766944

IUPAC2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCCn1nc(C)c(CCN(C)c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)O)c1C
InChIInChI=1S/C24H29FN4O4S/c1-6-29-17(4)20(16(3)26-29)11-12-28(5)22-10-9-19(14-21(22)24(30)31)27-34(32,33)23-13-18(25)8-7-15(23)2/h7-10,13-14,27H,6,11-12H2,1-5H3,(H,30,31)
InChIKeyLXHLZXBHWMMJTG-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.15
Rot. Bonds9

About 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766944) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766944
Molecular FormulaC24H29FN4O4S
Molecular Weight488.59 g/mol
Exact Mass488.19
IUPAC Name2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCCn1nc(C)c(CCN(C)c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)O)c1C
InChIInChI=1S/C24H29FN4O4S/c1-6-29-17(4)20(16(3)26-29)11-12-28(5)22-10-9-19(14-21(22)24(30)31)27-34(32,33)23-13-18(25)8-7-15(23)2/h7-10,13-14,27H,6,11-12H2,1-5H3,(H,30,31)
InChIKeyLXHLZXBHWMMJTG-UHFFFAOYSA-N
XLogP4.15
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid with MolForge

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Related Compounds

5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766939
5-[(2,5-dimethylphenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054874
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060906
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
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid
CID 50766824
5-[(2-chlorophenyl)sulfonylamino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 53024953
5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766921
2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766745
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024942
5-[(2-chlorobenzoyl)amino]-2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060908
5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (CID 50766944) is 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is CCn1nc(C)c(CCN(C)c2ccc(NS(=O)(=O)c3cc(F)ccc3C)cc2C(=O)O)c1C.
What is the InChIKey of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is LXHLZXBHWMMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c1-6-29-17(4)20(16(3)26-29)11-12-28(5)22-10-9-19(14-21(22)24(30)31)27-34(32,33)23-13-18(25)8-7-15(23)2/h7-10,13-14,27H,6,11-12H2,1-5H3,(H,30,31).
What are the key properties of 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).