methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate

C16H22BrNO4S — CID 16746527

IUPACmethyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate
SMILESC=CCCN(C(C(=O)OC)C(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C16H22BrNO4S/c1-5-6-11-18(15(12(2)3)16(19)22-4)23(20,21)14-10-8-7-9-13(14)17/h5,7-10,12,15H,1,6,11H2,2-4H3
InChIKeyOPQJMCCFPINTCJ-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.21
Rot. Bonds8

About methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate

methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate (PubChem CID 16746527) has the molecular formula C16H22BrNO4S and a molecular weight of 404.33 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate
PubChem CID16746527
Molecular FormulaC16H22BrNO4S
Molecular Weight404.33 g/mol
Exact Mass403.05
IUPAC Namemethyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate
SMILESC=CCCN(C(C(=O)OC)C(C)C)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C16H22BrNO4S/c1-5-6-11-18(15(12(2)3)16(19)22-4)23(20,21)14-10-8-7-9-13(14)17/h5,7-10,12,15H,1,6,11H2,2-4H3
InChIKeyOPQJMCCFPINTCJ-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate (CID 16746527) is methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate is C=CCCN(C(C(=O)OC)C(C)C)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate?
The InChIKey is OPQJMCCFPINTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4S/c1-5-6-11-18(15(12(2)3)16(19)22-4)23(20,21)14-10-8-7-9-13(14)17/h5,7-10,12,15H,1,6,11H2,2-4H3.
What are the key properties of methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate?
methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate has a molecular weight of 404.33 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)sulfonyl-but-3-enylamino]-3-methylbutanoate is sourced from PubChem (CID 16746527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).