4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

C16H13F3N2O5S — CID 24591397

IUPAC4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O5S/c1-9(22)20-11-4-7-14(13(8-11)16(17,18)19)21-27(25,26)12-5-2-10(3-6-12)15(23)24/h2-8,21H,1H3,(H,20,22)(H,23,24)
InChIKeyANGOOJJRPVWQLJ-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.16
Rot. Bonds5

About 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 24591397) has the molecular formula C16H13F3N2O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID24591397
Molecular FormulaC16H13F3N2O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O5S/c1-9(22)20-11-4-7-14(13(8-11)16(17,18)19)21-27(25,26)12-5-2-10(3-6-12)15(23)24/h2-8,21H,1H3,(H,20,22)(H,23,24)
InChIKeyANGOOJJRPVWQLJ-UHFFFAOYSA-N
XLogP3.16
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(benzenesulfonamido)-3-(trifluoromethyl)phenyl]acetamide
CID 24591363
N-[4-[(3,4-diethoxyphenyl)sulfonylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 24604753
dimethyl 2-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 24591390
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
N-[4-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 24591375
N-[4-[(4-carbamoylphenyl)sulfonylamino]-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55864760
4-acetyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3694127
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
N-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 22773509
N-[4-[[2-(cyclohexylamino)-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 17458180
N-[4-fluoro-3-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 134040597

Frequently Asked Questions

What is the IUPAC name of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 24591397) is 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is ANGOOJJRPVWQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O5S/c1-9(22)20-11-4-7-14(13(8-11)16(17,18)19)21-27(25,26)12-5-2-10(3-6-12)15(23)24/h2-8,21H,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 402.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-acetamido-2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 24591397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).