1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea

C14H18N4O3S — CID 113072205

IUPAC1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
SMILESCS(=O)(=O)N(CCNC(=O)NC1CC1)c1ccccc1C#N
InChIInChI=1S/C14H18N4O3S/c1-22(20,21)18(13-5-3-2-4-11(13)10-15)9-8-16-14(19)17-12-6-7-12/h2-5,12H,6-9H2,1H3,(H2,16,17,19)
InChIKeyGARZFHJPHZHVOJ-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.79
Rot. Bonds6

About 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea

1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea (PubChem CID 113072205) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
PubChem CID113072205
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
SMILESCS(=O)(=O)N(CCNC(=O)NC1CC1)c1ccccc1C#N
InChIInChI=1S/C14H18N4O3S/c1-22(20,21)18(13-5-3-2-4-11(13)10-15)9-8-16-14(19)17-12-6-7-12/h2-5,12H,6-9H2,1H3,(H2,16,17,19)
InChIKeyGARZFHJPHZHVOJ-UHFFFAOYSA-N
XLogP0.79
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonylanilino)ethyl]urea
CID 113068580
1-cyclopropyl-3-[2-(N-methylsulfonylanilino)ethyl]urea
CID 113068483
3-(2-cyano-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113146748
2-(2-cyano-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 113157125
ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
CID 113072200
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
CID 113072167
N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-2,3,4-trifluorobenzamide
CID 113072191
1-cyclopropyl-3-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]urea
CID 113071523
1-cyclopropyl-3-[2-(2-methyl-N-methylsulfonyl-6-propan-2-ylanilino)ethyl]urea
CID 113069568
1-[2-(4-bromo-3-methyl-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea
CID 113071624
1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
CID 113071369
3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113146724

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
The IUPAC name of 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea (CID 113072205) is 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea is CS(=O)(=O)N(CCNC(=O)NC1CC1)c1ccccc1C#N.
What is the InChIKey of 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
The InChIKey is GARZFHJPHZHVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-22(20,21)18(13-5-3-2-4-11(13)10-15)9-8-16-14(19)17-12-6-7-12/h2-5,12H,6-9H2,1H3,(H2,16,17,19).
What are the key properties of 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea?
1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea has a molecular weight of 322.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-N-methylsulfonylanilino)ethyl]-3-cyclopropylurea is sourced from PubChem (CID 113072205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).