8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C28H23BrN2O4S — CID 18897418

IUPAC8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H23BrN2O4S/c1-2-24(27(33)30-19-14-12-18(29)13-15-19)36-21-9-5-8-20(16-21)31-26(32)22-10-3-6-17-7-4-11-23(25(17)22)28(34)35/h3-16,24H,2H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyKEFZMMARJQADKZ-UHFFFAOYSA-N
MW563.47 g/mol
LogP7.06
Rot. Bonds8

About 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897418) has the molecular formula C28H23BrN2O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18897418
Molecular FormulaC28H23BrN2O4S
Molecular Weight563.47 g/mol
Exact Mass562.06
IUPAC Name8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C28H23BrN2O4S/c1-2-24(27(33)30-19-14-12-18(29)13-15-19)36-21-9-5-8-20(16-21)31-26(32)22-10-3-6-17-7-4-11-23(25(17)22)28(34)35/h3-16,24H,2H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyKEFZMMARJQADKZ-UHFFFAOYSA-N
XLogP7.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422
8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898959
8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897454
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895523
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
8-[[3-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897301
4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896582
8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895512

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897418) is 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is KEFZMMARJQADKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O4S/c1-2-24(27(33)30-19-14-12-18(29)13-15-19)36-21-9-5-8-20(16-21)31-26(32)22-10-3-6-17-7-4-11-23(25(17)22)28(34)35/h3-16,24H,2H2,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 563.47 g/mol, XLogP of 7.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).