methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate

C19H22BrNO6S — CID 44602047

IUPACmethyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrNO6S/c1-25-15-8-9-17(26-2)14(12-15)13-21(11-10-19(22)27-3)28(23,24)18-7-5-4-6-16(18)20/h4-9,12H,10-11,13H2,1-3H3
InChIKeyDDJBASUGEVJWBC-UHFFFAOYSA-N
MW472.36 g/mol
LogP3.22
Rot. Bonds9

About methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate

methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate (PubChem CID 44602047) has the molecular formula C19H22BrNO6S and a molecular weight of 472.36 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate
PubChem CID44602047
Molecular FormulaC19H22BrNO6S
Molecular Weight472.36 g/mol
Exact Mass471.04
IUPAC Namemethyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrNO6S/c1-25-15-8-9-17(26-2)14(12-15)13-21(11-10-19(22)27-3)28(23,24)18-7-5-4-6-16(18)20/h4-9,12H,10-11,13H2,1-3H3
InChIKeyDDJBASUGEVJWBC-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

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Related Compounds

methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
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CID 115536450
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
N-(2,2-dimethoxyethyl)-N-[(2,5-dimethoxyphenyl)methyl]-2-nitrobenzenesulfonamide
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N-[2-(dimethylamino)ethyl]-2,5-dimethoxy-N-(naphthalen-1-ylmethyl)benzenesulfonamide
CID 20628543
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669
methyl 3-[2-methoxyethyl-(2-methylphenyl)sulfonylamino]propanoate
CID 79481278
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164018
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CID 997555
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate?
The IUPAC name of methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate (CID 44602047) is methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate?
The canonical SMILES for methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate is COC(=O)CCN(Cc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate?
The InChIKey is DDJBASUGEVJWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO6S/c1-25-15-8-9-17(26-2)14(12-15)13-21(11-10-19(22)27-3)28(23,24)18-7-5-4-6-16(18)20/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoate?
methyl 3-[(2-bromophenyl)sulfonyl-[(2,5-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-[(2,5-dimethoxyphenyl)methyl]amino]propanoate is sourced from PubChem (CID 44602047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).