1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea

C14H20N4O3S — CID 113072346

IUPAC1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1ccc(C#N)cc1)S(C)(=O)=O
InChIInChI=1S/C14H20N4O3S/c1-11(2)17-14(19)16-8-9-18(22(3,20)21)13-6-4-12(10-15)5-7-13/h4-7,11H,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyFXMXNENXBOPCLO-UHFFFAOYSA-N
MW324.41 g/mol
LogP1.03
Rot. Bonds6

About 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea

1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea (PubChem CID 113072346) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
PubChem CID113072346
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCN(c1ccc(C#N)cc1)S(C)(=O)=O
InChIInChI=1S/C14H20N4O3S/c1-11(2)17-14(19)16-8-9-18(22(3,20)21)13-6-4-12(10-15)5-7-13/h4-7,11H,8-9H2,1-3H3,(H2,16,17,19)
InChIKeyFXMXNENXBOPCLO-UHFFFAOYSA-N
XLogP1.03
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070637
N-[2-(4-cyano-N-methylsulfonylanilino)ethyl]benzamide
CID 113072304
1-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]ethyl]-3-propan-2-ylurea
CID 113071711
1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070206
1-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072449
N-[2-(3-cyano-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113072223
1-[2-(2-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113069707
3-(4-cyano-N-methylsulfonylanilino)-N-(4-cyanophenyl)propanamide
CID 113147041
1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51083160
3-(4-cyano-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113146938
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[2-(4-ethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113069223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea (CID 113072346) is 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCN(c1ccc(C#N)cc1)S(C)(=O)=O.
What is the InChIKey of 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
The InChIKey is FXMXNENXBOPCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-11(2)17-14(19)16-8-9-18(22(3,20)21)13-6-4-12(10-15)5-7-13/h4-7,11H,8-9H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea?
1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea has a molecular weight of 324.41 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 113072346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).