methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate

C13H19BrN2O2S — CID 114278357

IUPACmethyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)CCSC)c(Br)cc1N
InChIInChI=1S/C13H19BrN2O2S/c1-8(4-5-19-3)16-12-6-9(13(17)18-2)11(15)7-10(12)14/h6-8,16H,4-5,15H2,1-3H3
InChIKeyIKFKKCFOBLVGIU-UHFFFAOYSA-N
MW347.28 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate

methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate (PubChem CID 114278357) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate
PubChem CID114278357
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Namemethyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(NC(C)CCSC)c(Br)cc1N
InChIInChI=1S/C13H19BrN2O2S/c1-8(4-5-19-3)16-12-6-9(13(17)18-2)11(15)7-10(12)14/h6-8,16H,4-5,15H2,1-3H3
InChIKeyIKFKKCFOBLVGIU-UHFFFAOYSA-N
XLogP3.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-5-(heptan-2-ylamino)benzoic acid
CID 114278291
4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
CID 113476993
4-fluoro-5-methoxy-1-N-(4-methylsulfanylbutan-2-yl)benzene-1,2-diamine
CID 113476979
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 114011389
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
methyl 5-amino-2-(4-methoxybutan-2-ylamino)pyridine-4-carboxylate
CID 114090411
methyl 2,4-difluoro-5-(pentan-2-ylamino)benzoate
CID 43731449
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate?
The IUPAC name of methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate (CID 114278357) is methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate is COC(=O)c1cc(NC(C)CCSC)c(Br)cc1N.
What is the InChIKey of methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate?
The InChIKey is IKFKKCFOBLVGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-8(4-5-19-3)16-12-6-9(13(17)18-2)11(15)7-10(12)14/h6-8,16H,4-5,15H2,1-3H3.
What are the key properties of methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate?
methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate has a molecular weight of 347.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate is sourced from PubChem (CID 114278357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).