methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate

C12H15BrClNO4S — CID 60715415

IUPACmethyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO4S/c1-15(7-3-4-12(16)19-2)20(17,18)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyULDFCSWKSQLPKH-UHFFFAOYSA-N
MW384.68 g/mol
LogP2.68
Rot. Bonds6

About methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate

methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 60715415) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
PubChem CID60715415
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Namemethyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H15BrClNO4S/c1-15(7-3-4-12(16)19-2)20(17,18)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyULDFCSWKSQLPKH-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]acetate
CID 39965306
4-bromo-N-(3-bromopropyl)-2-chloro-N-methylbenzenesulfonamide
CID 106441744
4-bromo-2-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61060615
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
CID 61047612
4-bromo-2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387516
4-bromo-2-chloro-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 61066587
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009612
3-[(2,4-dibromophenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 103644791
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate (CID 60715415) is methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is ULDFCSWKSQLPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-15(7-3-4-12(16)19-2)20(17,18)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 384.68 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 60715415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).