[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea

C11H11N3O3S — CID 13413406

IUPAC[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea
SMILESC/C(NC(N)=O)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11N3O3S/c1-8(14-11(13)15)10(7-12)18(16,17)9-5-3-2-4-6-9/h2-6H,1H3,(H3,13,14,15)/b10-8+
InChIKeyYOWXYMNQBSQLKQ-CSKARUKUSA-N
MW265.29 g/mol
LogP0.88
Rot. Bonds3

About [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea

[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea (PubChem CID 13413406) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea.

Molecular Properties

Compound Name[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea
PubChem CID13413406
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea
SMILESC/C(NC(N)=O)=C(/C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H11N3O3S/c1-8(14-11(13)15)10(7-12)18(16,17)9-5-3-2-4-6-9/h2-6H,1H3,(H3,13,14,15)/b10-8+
InChIKeyYOWXYMNQBSQLKQ-CSKARUKUSA-N
XLogP0.88
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-methyl-4-[(phenylsulfonyl)methyl]-1,3-dihydro-2H-imidazol-2-one
CID 1489253
5-[(1S)-1-(benzenesulfonyl)ethyl]-3-tert-butyl-4-ethyl-1H-imidazol-2-one
CID 1489259
[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]urea
CID 13413405
4-amino-5-(benzenesulfonyl)-6-methyl-1H-pyrimidin-2-one
CID 13413410
[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]cyanamide
CID 13413423
N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide
CID 134920774
N-[2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
CID 54182242
N-[(E)-2-(benzenesulfonyl)-1-cyanoethenyl]acetamide
CID 68147176
N-[2-(benzenesulfonyl)-1-cyanoethenyl]propanamide
CID 68148192
5-[(1R)-1-(benzenesulfonyl)ethyl]-3-tert-butyl-4-ethyl-1H-imidazol-2-one
CID 1489258
1-(tert-butyl)-5-ethyl-4-[1-(phenylsulfonyl)ethyl]-1,3-dihydro-2H-imidazol-2-one
CID 3779452
N-[3-(benzenesulfonyl)buta-1,3-dien-2-yl]acetamide
CID 10610761

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea?
The IUPAC name of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea (CID 13413406) is [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea.
What is the SMILES notation for [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea?
The canonical SMILES for [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea is C/C(NC(N)=O)=C(/C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea?
The InChIKey is YOWXYMNQBSQLKQ-CSKARUKUSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-8(14-11(13)15)10(7-12)18(16,17)9-5-3-2-4-6-9/h2-6H,1H3,(H3,13,14,15)/b10-8+.
What are the key properties of [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea?
[(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea has a molecular weight of 265.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(benzenesulfonyl)-1-cyanoprop-1-en-2-yl]urea is sourced from PubChem (CID 13413406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).