2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid

C18H16F2N2O6S — CID 130296873

IUPAC2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
SMILESCOC1(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C18H16F2N2O6S/c1-28-18(6-7-18)17(25)21-10-2-4-11(5-3-10)29(26,27)22-15-9-13(19)12(16(23)24)8-14(15)20/h2-5,8-9,22H,6-7H2,1H3,(H,21,25)(H,23,24)
InChIKeyBVIIITZIFCYKDR-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.58
Rot. Bonds7

About 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid

2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid (PubChem CID 130296873) has the molecular formula C18H16F2N2O6S and a molecular weight of 426.40 g/mol. Its IUPAC name is 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
PubChem CID130296873
Molecular FormulaC18H16F2N2O6S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Name2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
SMILESCOC1(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C18H16F2N2O6S/c1-28-18(6-7-18)17(25)21-10-2-4-11(5-3-10)29(26,27)22-15-9-13(19)12(16(23)24)8-14(15)20/h2-5,8-9,22H,6-7H2,1H3,(H,21,25)(H,23,24)
InChIKeyBVIIITZIFCYKDR-UHFFFAOYSA-N
XLogP2.58
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid
CID 130323769
2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 130296884
4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid
CID 130296823
2,5-difluoro-4-[[4-(morpholine-4-carbonyl)phenyl]sulfonylamino]benzoic acid
CID 130296898
[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
CID 142768643
2,5-difluoro-4-[[4-(2-hydrazinylidenebutylideneamino)phenyl]sulfonylamino]benzoic acid
CID 163916166
2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid
CID 130296835
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,4,5-trifluorobenzamide
CID 167860654
2-fluoro-5-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451508
4-bromo-2-fluoro-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 164615573

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid (CID 130296873) is 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid is COC1(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)O)cc3F)cc2)CC1.
What is the InChIKey of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid?
The InChIKey is BVIIITZIFCYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6S/c1-28-18(6-7-18)17(25)21-10-2-4-11(5-3-10)29(26,27)22-15-9-13(19)12(16(23)24)8-14(15)20/h2-5,8-9,22H,6-7H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid?
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid has a molecular weight of 426.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 130296873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).