ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate

C12H17NO4S — CID 60643076

IUPACethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H17NO4S/c1-3-17-12(14)7-8-13-18(15,16)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyXNSMJWHMOQUOLC-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.23
Rot. Bonds6

About ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate

ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate (PubChem CID 60643076) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
PubChem CID60643076
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Nameethyl 3-[(3-methylphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C12H17NO4S/c1-3-17-12(14)7-8-13-18(15,16)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyXNSMJWHMOQUOLC-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
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CID 81259857
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
methyl 3-[(3-aminophenyl)sulfonylamino]propanoate
CID 43665916
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
ethyl 2-[(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258635
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475
N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide
CID 76952883
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]propanoate
CID 57249051
ethyl 3-[(6-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 60730690
3-[[3-[2-(dipropylamino)-2-oxoethoxy]-3-oxopropyl]sulfamoyl]benzoic acid
CID 66797539

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate (CID 60643076) is ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XNSMJWHMOQUOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-17-12(14)7-8-13-18(15,16)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate?
ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate has a molecular weight of 271.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 60643076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).