methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate

C12H17BrN2O4S — CID 61105145

IUPACmethyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2O4S/c1-15(7-3-4-12(16)19-2)20(17,18)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyBBEKBCLEYJBPFJ-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.61
Rot. Bonds6

About methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate

methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate (PubChem CID 61105145) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
PubChem CID61105145
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Namemethyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H17BrN2O4S/c1-15(7-3-4-12(16)19-2)20(17,18)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyBBEKBCLEYJBPFJ-UHFFFAOYSA-N
XLogP1.61
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
2-amino-4-bromo-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43258905
methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
CID 81466282
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate (CID 61105145) is methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is BBEKBCLEYJBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-15(7-3-4-12(16)19-2)20(17,18)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 365.25 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 61105145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).