2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid

C19H20F2N2O6S — CID 130296835

IUPAC2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C19H20F2N2O6S/c1-10(2)17(9-24)22-18(25)11-3-5-12(6-4-11)30(28,29)23-16-8-14(20)13(19(26)27)7-15(16)21/h3-8,10,17,23-24H,9H2,1-2H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyLCHMWFVOWNPYDV-QGZVFWFLSA-N
MW442.44 g/mol
LogP2.21
Rot. Bonds8

About 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid

2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 130296835) has the molecular formula C19H20F2N2O6S and a molecular weight of 442.44 g/mol. Its IUPAC name is 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID130296835
Molecular FormulaC19H20F2N2O6S
Molecular Weight442.44 g/mol
Exact Mass442.10
IUPAC Name2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C19H20F2N2O6S/c1-10(2)17(9-24)22-18(25)11-3-5-12(6-4-11)30(28,29)23-16-8-14(20)13(19(26)27)7-15(16)21/h3-8,10,17,23-24H,9H2,1-2H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKeyLCHMWFVOWNPYDV-QGZVFWFLSA-N
XLogP2.21
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 130296884
2,5-difluoro-4-[[4-(morpholine-4-carbonyl)phenyl]sulfonylamino]benzoic acid
CID 130296898
4-[(2-fluorophenyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 46651101
N-butan-2-yl-4-[(2,3,4-trifluorophenyl)sulfamoyl]benzamide
CID 109059097
2,5-difluoro-4-[[4-(2-hydrazinylidenebutylideneamino)phenyl]sulfonylamino]benzoic acid
CID 163916166
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
CID 130296873
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79245827
4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
5-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249540
4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid
CID 130296823
[4-[(2,5-difluoro-4-methoxycarbonylphenyl)sulfamoyl]phenoxy]boronic acid
CID 142768643

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid (CID 130296835) is 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid is CC(C)[C@@H](CO)NC(=O)c1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)cc1.
What is the InChIKey of 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is LCHMWFVOWNPYDV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20F2N2O6S/c1-10(2)17(9-24)22-18(25)11-3-5-12(6-4-11)30(28,29)23-16-8-14(20)13(19(26)27)7-15(16)21/h3-8,10,17,23-24H,9H2,1-2H3,(H,22,25)(H,26,27)/t17-/m1/s1.
What are the key properties of 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid?
2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 442.44 g/mol, XLogP of 2.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 130296835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).