2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C23H19BrN2O4S — CID 22785194

IUPAC2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C23H19BrN2O4S/c1-14(21(27)26-20-9-5-4-8-19(20)24)31-16-12-10-15(11-13-16)25-22(28)17-6-2-3-7-18(17)23(29)30/h2-14H,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyMYQLTKMRBFQLTJ-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.52
Rot. Bonds7

About 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785194) has the molecular formula C23H19BrN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785194
Molecular FormulaC23H19BrN2O4S
Molecular Weight499.39 g/mol
Exact Mass498.02
IUPAC Name2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C23H19BrN2O4S/c1-14(21(27)26-20-9-5-4-8-19(20)24)31-16-12-10-15(11-13-16)25-22(28)17-6-2-3-7-18(17)23(29)30/h2-14H,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyMYQLTKMRBFQLTJ-UHFFFAOYSA-N
XLogP5.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785193
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786498
2-[[3-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895607
8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786469
2-[[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713018

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785194) is 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is MYQLTKMRBFQLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4S/c1-14(21(27)26-20-9-5-4-8-19(20)24)31-16-12-10-15(11-13-16)25-22(28)17-6-2-3-7-18(17)23(29)30/h2-14H,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 499.39 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).