methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate

C15H13BrFNO3S — CID 167475303

IUPACmethyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NSc2ccc(Br)c(F)c2)c(OC)c1
InChIInChI=1S/C15H13BrFNO3S/c1-20-14-7-9(15(19)21-2)3-6-13(14)18-22-10-4-5-11(16)12(17)8-10/h3-8,18H,1-2H3
InChIKeyAENGYMNKASSRRO-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.50
Rot. Bonds5

About methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate

methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate (PubChem CID 167475303) has the molecular formula C15H13BrFNO3S and a molecular weight of 386.24 g/mol. Its IUPAC name is methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
PubChem CID167475303
Molecular FormulaC15H13BrFNO3S
Molecular Weight386.24 g/mol
Exact Mass384.98
IUPAC Namemethyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(NSc2ccc(Br)c(F)c2)c(OC)c1
InChIInChI=1S/C15H13BrFNO3S/c1-20-14-7-9(15(19)21-2)3-6-13(14)18-22-10-4-5-11(16)12(17)8-10/h3-8,18H,1-2H3
InChIKeyAENGYMNKASSRRO-UHFFFAOYSA-N
XLogP4.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate 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

methyl 4-[(2-chloro-1,3-benzothiazol-5-yl)sulfanylamino]-3-methoxybenzoate
CID 167476050
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
CID 167475519
methyl 3-methoxy-4-(4-methylsulfanylbenzoyl)oxybenzoate
CID 18189723
4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
CID 167476153
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
methyl 3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzoate
CID 81431750
N-(5-bromo-4-fluoro-2-methylphenyl)-3-methoxy-4-methylbenzamide
CID 103274645
4-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-3-fluorobenzamide
CID 60589124
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
4-bromo-N-(3-bromo-4-methoxyphenyl)-3-fluorobenzamide
CID 63997805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate?
The IUPAC name of methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate (CID 167475303) is methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate is COC(=O)c1ccc(NSc2ccc(Br)c(F)c2)c(OC)c1.
What is the InChIKey of methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate?
The InChIKey is AENGYMNKASSRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3S/c1-20-14-7-9(15(19)21-2)3-6-13(14)18-22-10-4-5-11(16)12(17)8-10/h3-8,18H,1-2H3.
What are the key properties of methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate?
methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate has a molecular weight of 386.24 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-3-fluorophenyl)sulfanylamino]-3-methoxybenzoate is sourced from PubChem (CID 167475303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).