4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid

C18H20F2N2O4S — CID 20931169

IUPAC4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
SMILESCCCCN(C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H20F2N2O4S/c1-3-4-9-22(2)16-8-5-12(18(23)24)10-15(16)21-27(25,26)17-11-13(19)6-7-14(17)20/h5-8,10-11,21H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyPVMRPJXTDQZOAI-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.70
Rot. Bonds8

About 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid

4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid (PubChem CID 20931169) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
PubChem CID20931169
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
SMILESCCCCN(C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C18H20F2N2O4S/c1-3-4-9-22(2)16-8-5-12(18(23)24)10-15(16)21-27(25,26)17-11-13(19)6-7-14(17)20/h5-8,10-11,21H,3-4,9H2,1-2H3,(H,23,24)
InChIKeyPVMRPJXTDQZOAI-UHFFFAOYSA-N
XLogP3.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50767070
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292347
3-[[butyl(methyl)sulfamoyl]amino]-4-methylbenzoic acid
CID 43351250
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116
2-[[butyl(methyl)sulfamoyl]amino]-5-fluorobenzoic acid
CID 43351263
2-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
3-[(2,5-difluorophenyl)sulfamoyl]-4-propan-2-ylbenzoic acid
CID 60532983

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid (CID 20931169) is 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid is CCCCN(C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is PVMRPJXTDQZOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-3-4-9-22(2)16-8-5-12(18(23)24)10-15(16)21-27(25,26)17-11-13(19)6-7-14(17)20/h5-8,10-11,21H,3-4,9H2,1-2H3,(H,23,24).
What are the key properties of 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid?
4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 20931169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).