4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid

C12H13BrN2O4S — CID 115381816

IUPAC4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
SMILESCNC(=O)NC(=O)CCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H13BrN2O4S/c1-14-12(19)15-10(16)4-5-20-9-6-7(13)2-3-8(9)11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyDPZFJHXCCYZBLL-UHFFFAOYSA-N
MW361.22 g/mol
LogP2.09
Rot. Bonds5

About 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid

4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid (PubChem CID 115381816) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
PubChem CID115381816
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
SMILESCNC(=O)NC(=O)CCSc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H13BrN2O4S/c1-14-12(19)15-10(16)4-5-20-9-6-7(13)2-3-8(9)11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyDPZFJHXCCYZBLL-UHFFFAOYSA-N
XLogP2.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 115381756
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
3-(5-amino-2-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79133719
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 43251125
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 39049006

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid (CID 115381816) is 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid is CNC(=O)NC(=O)CCSc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid?
The InChIKey is DPZFJHXCCYZBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-14-12(19)15-10(16)4-5-20-9-6-7(13)2-3-8(9)11(17)18/h2-3,6H,4-5H2,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid?
4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid has a molecular weight of 361.22 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid is sourced from PubChem (CID 115381816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).