2-[(4-cyanophenyl)methylsulfonylamino]ethylurea

C11H14N4O3S — CID 83110980

IUPAC2-[(4-cyanophenyl)methylsulfonylamino]ethylurea
SMILESN#Cc1ccc(CS(=O)(=O)NCCNC(N)=O)cc1
InChIInChI=1S/C11H14N4O3S/c12-7-9-1-3-10(4-2-9)8-19(17,18)15-6-5-14-11(13)16/h1-4,15H,5-6,8H2,(H3,13,14,16)
InChIKeyCNCIYCCEHUEHSC-UHFFFAOYSA-N
MW282.33 g/mol
LogP-0.35
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea

2-[(4-cyanophenyl)methylsulfonylamino]ethylurea (PubChem CID 83110980) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonylamino]ethylurea
PubChem CID83110980
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Name2-[(4-cyanophenyl)methylsulfonylamino]ethylurea
SMILESN#Cc1ccc(CS(=O)(=O)NCCNC(N)=O)cc1
InChIInChI=1S/C11H14N4O3S/c12-7-9-1-3-10(4-2-9)8-19(17,18)15-6-5-14-11(13)16/h1-4,15H,5-6,8H2,(H3,13,14,16)
InChIKeyCNCIYCCEHUEHSC-UHFFFAOYSA-N
XLogP-0.35
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
1-(4-cyanophenyl)-N-[2-(cyclopropylamino)ethyl]methanesulfonamide
CID 62664800
N-but-3-enyl-1-(4-cyanophenyl)methanesulfonamide
CID 113465544
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
CID 43387978
1-(4-cyanophenyl)-N-(2-thiomorpholin-4-ylethyl)methanesulfonamide
CID 106325562
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
1-(4-cyanophenyl)-N-(3-methylbut-2-enyl)methanesulfonamide
CID 106189115
2-[(4-cyanophenyl)sulfonylamino]acetamide
CID 4844985
1-(4-cyanophenyl)-N-[2-(cyclohexen-1-yl)ethyl]methanesulfonamide
CID 60697689
1-(4-cyanophenyl)-N-(2-pyrazol-1-ylethyl)methanesulfonamide
CID 61461257
1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445386
2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
CID 83115023

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea (CID 83110980) is 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea is N#Cc1ccc(CS(=O)(=O)NCCNC(N)=O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea?
The InChIKey is CNCIYCCEHUEHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c12-7-9-1-3-10(4-2-9)8-19(17,18)15-6-5-14-11(13)16/h1-4,15H,5-6,8H2,(H3,13,14,16).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea?
2-[(4-cyanophenyl)methylsulfonylamino]ethylurea has a molecular weight of 282.33 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonylamino]ethylurea is sourced from PubChem (CID 83110980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).