2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H21IN2O4S — CID 18895732

IUPAC2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C24H21IN2O4S/c1-2-21(23(29)26-16-12-10-15(25)11-13-16)32-18-7-5-6-17(14-18)27-22(28)19-8-3-4-9-20(19)24(30)31/h3-14,21H,2H2,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyQHDMQAJZBDTROA-UHFFFAOYSA-N
MW560.41 g/mol
LogP5.75
Rot. Bonds8

About 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895732) has the molecular formula C24H21IN2O4S and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895732
Molecular FormulaC24H21IN2O4S
Molecular Weight560.41 g/mol
Exact Mass560.03
IUPAC Name2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C24H21IN2O4S/c1-2-21(23(29)26-16-12-10-15(25)11-13-16)32-18-7-5-6-17(14-18)27-22(28)19-8-3-4-9-20(19)24(30)31/h3-14,21H,2H2,1H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyQHDMQAJZBDTROA-UHFFFAOYSA-N
XLogP5.75
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895710
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733
4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896582
8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897418
8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901408

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895732) is 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is QHDMQAJZBDTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN2O4S/c1-2-21(23(29)26-16-12-10-15(25)11-13-16)32-18-7-5-6-17(14-18)27-22(28)19-8-3-4-9-20(19)24(30)31/h3-14,21H,2H2,1H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 560.41 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).