(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C16H13N3O4S — CID 53371959

IUPAC(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
InChIInChI=1S/C16H13N3O4S/c17-11-12-1-5-14(6-2-12)23-24(21,22)15-7-3-13(4-8-15)19-10-9-18-16(19)20/h1-8H,9-10H2,(H,18,20)
InChIKeyAGJGMNIBNTZULF-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.86
Rot. Bonds4

About (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53371959) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53371959
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESN#Cc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
InChIInChI=1S/C16H13N3O4S/c17-11-12-1-5-14(6-2-12)23-24(21,22)15-7-3-13(4-8-15)19-10-9-18-16(19)20/h1-8H,9-10H2,(H,18,20)
InChIKeyAGJGMNIBNTZULF-UHFFFAOYSA-N
XLogP1.86
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363577
2-[4-(2-oxoimidazolidin-1-yl)phenoxy]acetonitrile
CID 79686960
(4-cyanophenyl) 4-ethynylbenzenesulfonate
CID 154972106
(3-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364108
(2,4-difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363575
(2,4-dinitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 89251732
4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
CID 13309315
ethyl 4-cyanobenzenesulfonate
CID 10878452
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile
CID 59426440

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53371959) is (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is N#Cc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is AGJGMNIBNTZULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-11-12-1-5-14(6-2-12)23-24(21,22)15-7-3-13(4-8-15)19-10-9-18-16(19)20/h1-8H,9-10H2,(H,18,20).
What are the key properties of (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 343.36 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53371959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).