2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C22H17BrN2O4S — CID 22785264

IUPAC2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccccc1Br
InChIInChI=1S/C22H17BrN2O4S/c23-18-7-3-4-8-19(18)25-20(26)13-30-15-11-9-14(10-12-15)24-21(27)16-5-1-2-6-17(16)22(28)29/h1-12H,13H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyLGRFJCKIFXQNSH-UHFFFAOYSA-N
MW485.36 g/mol
LogP5.13
Rot. Bonds7

About 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785264) has the molecular formula C22H17BrN2O4S and a molecular weight of 485.36 g/mol. Its IUPAC name is 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785264
Molecular FormulaC22H17BrN2O4S
Molecular Weight485.36 g/mol
Exact Mass484.01
IUPAC Name2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccccc1Br
InChIInChI=1S/C22H17BrN2O4S/c23-18-7-3-4-8-19(18)25-20(26)13-30-15-11-9-14(10-12-15)24-21(27)16-5-1-2-6-17(16)22(28)29/h1-12H,13H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyLGRFJCKIFXQNSH-UHFFFAOYSA-N
XLogP5.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784826
2-[[4-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785276
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
2-[[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785275
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22783191
8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785194
2-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785294

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785264) is 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccccc1Br.
What is the InChIKey of 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is LGRFJCKIFXQNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4S/c23-18-7-3-4-8-19(18)25-20(26)13-30-15-11-9-14(10-12-15)24-21(27)16-5-1-2-6-17(16)22(28)29/h1-12H,13H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 485.36 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).