(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate

C19H22N2O4S — CID 53372742

IUPAC(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C19H22N2O4S/c1-3-11-20-12-13-21(19(20)22)16-7-9-18(10-8-16)26(23,24)25-17-6-4-5-15(2)14-17/h4-10,14H,3,11-13H2,1-2H3
InChIKeyZUBGRDZEGNCAPK-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.41
Rot. Bonds6

About (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate

(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (PubChem CID 53372742) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
PubChem CID53372742
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C19H22N2O4S/c1-3-11-20-12-13-21(19(20)22)16-7-9-18(10-8-16)26(23,24)25-17-6-4-5-15(2)14-17/h4-10,14H,3,11-13H2,1-2H3
InChIKeyZUBGRDZEGNCAPK-UHFFFAOYSA-N
XLogP3.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 88909659
(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 159885610
(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532410
(3-chloro-5-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(4-fluoro-3-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(3-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 159551129
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
(3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate
CID 158042419
(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
CID 71532522
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
(3-fluorophenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364108
6-(3-methylphenoxy)-3-propyl-4H-quinazolin-2-amine
CID 163562006
(3-methylphenyl) 2-oxochromene-6-sulfonate
CID 13042915
4-(3-butyl-2-oxoimidazolidin-1-yl)-N-(3-hydroxy-4-methoxy-5-methylphenyl)benzenesulfonamide
CID 123227789

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (CID 53372742) is (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is CCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.
What is the InChIKey of (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is ZUBGRDZEGNCAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-11-20-12-13-21(19(20)22)16-7-9-18(10-8-16)26(23,24)25-17-6-4-5-15(2)14-17/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 374.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53372742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).