methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate

C18H21NO5S — CID 22907062

IUPACmethyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO5S/c1-23-16-8-10-17(11-9-16)25(21,22)19(13-12-18(20)24-2)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyMEWXJBUEODKJSQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.45
Rot. Bonds8

About methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate

methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 22907062) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID22907062
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H21NO5S/c1-23-16-8-10-17(11-9-16)25(21,22)19(13-12-18(20)24-2)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3
InChIKeyMEWXJBUEODKJSQ-UHFFFAOYSA-N
XLogP2.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
methyl 3-[(4-aminophenyl)sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanoate
CID 18678924
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
N-hydroxy-3-[(4-methoxyphenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]propanamide
CID 10525561
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
N-benzyl-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 1058767

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate (CID 22907062) is methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate is COC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is MEWXJBUEODKJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-23-16-8-10-17(11-9-16)25(21,22)19(13-12-18(20)24-2)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3.
What are the key properties of methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate?
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 363.44 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 22907062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).