8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C26H18BrFN2O4S — CID 22786526

IUPAC8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C26H18BrFN2O4S/c27-16-7-12-22(21(28)13-16)30-23(31)14-35-18-10-8-17(9-11-18)29-25(32)19-5-1-3-15-4-2-6-20(24(15)19)26(33)34/h1-13H,14H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyRQQOKIOBAYPDSA-UHFFFAOYSA-N
MW553.41 g/mol
LogP6.42
Rot. Bonds7

About 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786526) has the molecular formula C26H18BrFN2O4S and a molecular weight of 553.41 g/mol. Its IUPAC name is 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22786526
Molecular FormulaC26H18BrFN2O4S
Molecular Weight553.41 g/mol
Exact Mass552.02
IUPAC Name8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C26H18BrFN2O4S/c27-16-7-12-22(21(28)13-16)30-23(31)14-35-18-10-8-17(9-11-18)29-25(32)19-5-1-3-15-4-2-6-20(24(15)19)26(33)34/h1-13H,14H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyRQQOKIOBAYPDSA-UHFFFAOYSA-N
XLogP6.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.41
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23097520
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786596
8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784757
8-[[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786534
8-[[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786561
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 22782329
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
8-[[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785161
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188369
8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785159
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786526) is 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1ccc(Br)cc1F.
What is the InChIKey of 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is RQQOKIOBAYPDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2O4S/c27-16-7-12-22(21(28)13-16)30-23(31)14-35-18-10-8-17(9-11-18)29-25(32)19-5-1-3-15-4-2-6-20(24(15)19)26(33)34/h1-13H,14H2,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 553.41 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).