methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate

C12H18BrNO4S2 — CID 61069083

IUPACmethyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H18BrNO4S2/c1-9(2)8-14(6-4-11(15)18-3)20(16,17)12-10(13)5-7-19-12/h5,7,9H,4,6,8H2,1-3H3
InChIKeyRZRKERKRLNVLRX-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.72
Rot. Bonds7

About methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate

methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate (PubChem CID 61069083) has the molecular formula C12H18BrNO4S2 and a molecular weight of 384.32 g/mol. Its IUPAC name is methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate
PubChem CID61069083
Molecular FormulaC12H18BrNO4S2
Molecular Weight384.32 g/mol
Exact Mass382.99
IUPAC Namemethyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C12H18BrNO4S2/c1-9(2)8-14(6-4-11(15)18-3)20(16,17)12-10(13)5-7-19-12/h5,7,9H,4,6,8H2,1-3H3
InChIKeyRZRKERKRLNVLRX-UHFFFAOYSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]propanoate
CID 61114911
3-bromo-N,N-dipropylthiophene-2-sulfonamide
CID 55136537
ethyl 2-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]acetate
CID 61069107
methyl 3-[2-methylpropyl-[(6-oxo-1H-pyridin-3-yl)sulfonyl]amino]propanoate
CID 60959587
3-bromo-N-(2-hydroxyethyl)-N-propylthiophene-2-sulfonamide
CID 61458158
2-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-N-ethylacetamide
CID 61072800
methyl 3-[2-methylpropyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]propanoate
CID 60959588
3-[(3-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 54987518
3-bromo-N-(2-methylpropoxy)thiophene-2-sulfonamide
CID 82715135
3-bromo-N-methyl-N-(4-methylpentan-2-yl)thiophene-2-sulfonamide
CID 61072692
methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
CID 60857728
3-bromo-N-butan-2-yl-N-ethylthiophene-2-sulfonamide
CID 61456147

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate (CID 61069083) is methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)S(=O)(=O)c1sccc1Br.
What is the InChIKey of methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
The InChIKey is RZRKERKRLNVLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S2/c1-9(2)8-14(6-4-11(15)18-3)20(16,17)12-10(13)5-7-19-12/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate?
methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate has a molecular weight of 384.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromothiophen-2-yl)sulfonyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 61069083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).