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

C14H21NO5S — CID 60715335

IUPACmethyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
SMILESCCOc1ccc(S(=O)(=O)N(C)CCCC(=O)OC)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-12-7-9-13(10-8-12)21(17,18)15(2)11-5-6-14(16)19-3/h7-10H,4-6,11H2,1-3H3
InChIKeyOLSFFTAKAWUVJR-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.66
Rot. Bonds8

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

methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate (PubChem CID 60715335) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
PubChem CID60715335
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
SMILESCCOc1ccc(S(=O)(=O)N(C)CCCC(=O)OC)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-12-7-9-13(10-8-12)21(17,18)15(2)11-5-6-14(16)19-3/h7-10H,4-6,11H2,1-3H3
InChIKeyOLSFFTAKAWUVJR-UHFFFAOYSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 3-[(4-ethoxyphenyl)sulfonyl-ethylamino]propanoate
CID 61011338
methyl 2-[4-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]phenoxy]acetate
CID 55708813
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)-N-methylbenzenesulfonamide
CID 45373085
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
methyl 3-(4-ethoxy-N-methylanilino)propanoate
CID 115232288
4-ethoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 87032847
methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
CID 65481618
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
methyl 4-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]butanoate
CID 79372792
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate (CID 60715335) is methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate is CCOc1ccc(S(=O)(=O)N(C)CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate?
The InChIKey is OLSFFTAKAWUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-20-12-7-9-13(10-8-12)21(17,18)15(2)11-5-6-14(16)19-3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate has a molecular weight of 315.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 60715335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).