ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate

C13H19N3O5S — CID 74241298

IUPACethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H19N3O5S/c1-3-21-12(17)10-4-6-11(7-5-10)16-13(18)14-8-9-15-22(2,19)20/h4-7,15H,3,8-9H2,1-2H3,(H2,14,16,18)
InChIKeyURFMZICDFBUJMX-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.53
Rot. Bonds7

About ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate

ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate (PubChem CID 74241298) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate
PubChem CID74241298
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Nameethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H19N3O5S/c1-3-21-12(17)10-4-6-11(7-5-10)16-13(18)14-8-9-15-22(2,19)20/h4-7,15H,3,8-9H2,1-2H3,(H2,14,16,18)
InChIKeyURFMZICDFBUJMX-UHFFFAOYSA-N
XLogP0.53
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[2-(methanesulfonamido)ethyl]urea
CID 47022405
ethyl 4-(2-methoxyethylcarbamoylamino)benzoate
CID 47146237
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-(prop-2-enylcarbamoylamino)benzoate
CID 47146341
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
ethyl 4-[2-(4-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3740892
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]benzoate
CID 108900678
1-(4-aminophenyl)-3-[3-(methanesulfonamido)propyl]urea
CID 106340062
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 4-[2-(2-methoxyphenoxy)ethylcarbamoylamino]benzoate
CID 112971489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate (CID 74241298) is ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCCNS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate?
The InChIKey is URFMZICDFBUJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-3-21-12(17)10-4-6-11(7-5-10)16-13(18)14-8-9-15-22(2,19)20/h4-7,15H,3,8-9H2,1-2H3,(H2,14,16,18).
What are the key properties of ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate?
ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate has a molecular weight of 329.38 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 74241298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).