methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate

C13H19NO5S — CID 60712386

IUPACmethyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S/c1-14(10-4-5-13(15)19-3)20(16,17)12-8-6-11(18-2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyKDOMBTVXMFUEOW-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.27
Rot. Bonds7

About methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate

methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate (PubChem CID 60712386) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
PubChem CID60712386
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S/c1-14(10-4-5-13(15)19-3)20(16,17)12-8-6-11(18-2)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyKDOMBTVXMFUEOW-UHFFFAOYSA-N
XLogP1.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 42029597
3-[4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 24617336
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
CID 65481618
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24619743
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
N-[2-(2-ethylanilino)-2-oxoethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 24616235
methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
CID 55708813
N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
CID 18145083
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate (CID 60712386) is methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate?
The InChIKey is KDOMBTVXMFUEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14(10-4-5-13(15)19-3)20(16,17)12-8-6-11(18-2)7-9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate has a molecular weight of 301.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 60712386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).