4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid

C18H18F2N2O5S — CID 130296823

IUPAC4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid
SMILESCC(C)(C)C(=O)Nc1cccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)c1
InChIInChI=1S/C18H18F2N2O5S/c1-18(2,3)17(25)21-10-5-4-6-11(7-10)28(26,27)22-15-9-13(19)12(16(23)24)8-14(15)20/h4-9,22H,1-3H3,(H,21,25)(H,23,24)
InChIKeyMSNWBWZYRQBCKI-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.45
Rot. Bonds5

About 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid

4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid (PubChem CID 130296823) has the molecular formula C18H18F2N2O5S and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid
PubChem CID130296823
Molecular FormulaC18H18F2N2O5S
Molecular Weight412.41 g/mol
Exact Mass412.09
IUPAC Name4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid
SMILESCC(C)(C)C(=O)Nc1cccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)c1
InChIInChI=1S/C18H18F2N2O5S/c1-18(2,3)17(25)21-10-5-4-6-11(7-10)28(26,27)22-15-9-13(19)12(16(23)24)8-14(15)20/h4-9,22H,1-3H3,(H,21,25)(H,23,24)
InChIKeyMSNWBWZYRQBCKI-UHFFFAOYSA-N
XLogP3.45
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic 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

N-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 55538744
2,2-dimethyl-N-[3-[[3-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]propanamide
CID 24662948
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 55526457
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
CID 130296873
2,2-dimethyl-N-[3-[(2,3,4-trifluorophenyl)sulfonylamino]phenyl]propanamide
CID 24656547
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235
N-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 1026291
2,5-difluoro-4-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 130296884
3-fluoro-4-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 63190334
2-fluoro-N-[2-fluoro-4-(phenylsulfamoyl)phenyl]benzamide
CID 18893255
3-[(3-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16778029
2-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-6-fluorobenzamide
CID 36717455

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid (CID 130296823) is 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid is CC(C)(C)C(=O)Nc1cccc(S(=O)(=O)Nc2cc(F)c(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid?
The InChIKey is MSNWBWZYRQBCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S/c1-18(2,3)17(25)21-10-5-4-6-11(7-10)28(26,27)22-15-9-13(19)12(16(23)24)8-14(15)20/h4-9,22H,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid?
4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid has a molecular weight of 412.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoic acid is sourced from PubChem (CID 130296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).