ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate

C13H17N3O4S — CID 113072200

IUPACethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
SMILESCCOC(=O)NCCN(c1ccccc1C#N)S(C)(=O)=O
InChIInChI=1S/C13H17N3O4S/c1-3-20-13(17)15-8-9-16(21(2,18)19)12-7-5-4-6-11(12)10-14/h4-7H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyUGENZPHIKNGVMI-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.07
Rot. Bonds6

About ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate

ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate (PubChem CID 113072200) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
PubChem CID113072200
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
SMILESCCOC(=O)NCCN(c1ccccc1C#N)S(C)(=O)=O
InChIInChI=1S/C13H17N3O4S/c1-3-20-13(17)15-8-9-16(21(2,18)19)12-7-5-4-6-11(12)10-14/h4-7H,3,8-9H2,1-2H3,(H,15,17)
InChIKeyUGENZPHIKNGVMI-UHFFFAOYSA-N
XLogP1.07
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113072205
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
CID 113072167
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113072191
ethyl N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113068739
3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113146724
ethyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113072126
tert-butyl N-[2-(2-ethoxy-N-methylsulfonylanilino)ethyl]carbamate
CID 113070581
ethyl N-[2-[benzyl(methylsulfonyl)amino]ethyl]carbamate
CID 113066591
N-benzyl-3-(2-cyano-N-methylsulfonylanilino)-N-methylpropanamide
CID 113146726
N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
CID 113146730
3-(2-cyano-N-methylsulfonylanilino)-2-methylpropanoic acid
CID 82321936
N-[2-(2-ethoxy-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070548

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate (CID 113072200) is ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate is CCOC(=O)NCCN(c1ccccc1C#N)S(C)(=O)=O.
What is the InChIKey of ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate?
The InChIKey is UGENZPHIKNGVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-20-13(17)15-8-9-16(21(2,18)19)12-7-5-4-6-11(12)10-14/h4-7H,3,8-9H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate?
ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate has a molecular weight of 311.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate is sourced from PubChem (CID 113072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).