(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide

C21H21N3O3S — CID 90554630

IUPAC(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-17-4-6-19(7-5-17)12-16-28(26,27)23-13-2-3-18-8-10-20(11-9-18)24-15-14-22-21(24)25/h4-12,16,23H,13-15H2,1H3,(H,22,25)/b16-12+
InChIKeyHJIUKOIDZXHVEG-FOWTUZBSSA-N
MW395.48 g/mol
LogP2.47
Rot. Bonds5

About (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide

(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide (PubChem CID 90554630) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide
PubChem CID90554630
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide
SMILESCc1ccc(/C=C/S(=O)(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)cc1
InChIInChI=1S/C21H21N3O3S/c1-17-4-6-19(7-5-17)12-16-28(26,27)23-13-2-3-18-8-10-20(11-9-18)24-15-14-22-21(24)25/h4-12,16,23H,13-15H2,1H3,(H,22,25)/b16-12+
InChIKeyHJIUKOIDZXHVEG-FOWTUZBSSA-N
XLogP2.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372092
N-(4-ethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372094
N-(2-ethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372217
N-(3-methylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372222
N-(3,5-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372352
N-(2,4-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372353
N-(3,4-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372743
N-(4-methylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372745
N-(3-ethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372867
N-(4-butylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372871
4-(2-oxoimidazolidin-1-yl)-N-(4-pentylphenyl)benzenesulfonamide
CID 53372872
N-(2,5-dimethylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 56931304

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide?
The IUPAC name of (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide (CID 90554630) is (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide is Cc1ccc(/C=C/S(=O)(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide?
The InChIKey is HJIUKOIDZXHVEG-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-17-4-6-19(7-5-17)12-16-28(26,27)23-13-2-3-18-8-10-20(11-9-18)24-15-14-22-21(24)25/h4-12,16,23H,13-15H2,1H3,(H,22,25)/b16-12+.
What are the key properties of (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide?
(E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]ethenesulfonamide is sourced from PubChem (CID 90554630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).