methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate

C19H22BrNO6S — CID 46902132

IUPACmethyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cccc(OC)c1OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrNO6S/c1-25-16-9-6-7-14(19(16)27-3)13-21(12-11-18(22)26-2)28(23,24)17-10-5-4-8-15(17)20/h4-10H,11-13H2,1-3H3
InChIKeyBBSGEAQRKAYUPC-UHFFFAOYSA-N
MW472.36 g/mol
LogP3.22
Rot. Bonds9

About methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate

methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate (PubChem CID 46902132) has the molecular formula C19H22BrNO6S and a molecular weight of 472.36 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate
PubChem CID46902132
Molecular FormulaC19H22BrNO6S
Molecular Weight472.36 g/mol
Exact Mass471.04
IUPAC Namemethyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cccc(OC)c1OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrNO6S/c1-25-16-9-6-7-14(19(16)27-3)13-21(12-11-18(22)26-2)28(23,24)17-10-5-4-8-15(17)20/h4-10H,11-13H2,1-3H3
InChIKeyBBSGEAQRKAYUPC-UHFFFAOYSA-N
XLogP3.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate (CID 46902132) is methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate is COC(=O)CCN(Cc1cccc(OC)c1OC)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate?
The InChIKey is BBSGEAQRKAYUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO6S/c1-25-16-9-6-7-14(19(16)27-3)13-21(12-11-18(22)26-2)28(23,24)17-10-5-4-8-15(17)20/h4-10H,11-13H2,1-3H3.
What are the key properties of methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate?
methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate has a molecular weight of 472.36 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)sulfonyl-[(2,3-dimethoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 46902132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).