(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

C63H75BrClFN6O12S3 — CID 158042419

IUPAC(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
SMILESCCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Br)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O
InChIInChI=1S/C21H25BrN2O4S.C21H25ClN2O4S.C21H25FN2O4S/c3*1-3-4-5-10-23-11-12-24(21(23)25)18-6-8-20(9-7-18)29(26,27)28-19-14-16(2)13-17(22)15-19/h3*6-9,13-15H,3-5,10-12H2,1-2H3
InChIKeyFIMYSAJDAYNSJC-UHFFFAOYSA-N
MW1338.88 g/mol
LogP14.14
Rot. Bonds24

About (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

(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 (PubChem CID 158042419) has the molecular formula C63H75BrClFN6O12S3 and a molecular weight of 1338.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158042419
Molecular FormulaC63H75BrClFN6O12S3
Molecular Weight1338.88 g/mol
Exact Mass1336.35
IUPAC Name(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
SMILESCCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Br)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O
InChIInChI=1S/C21H25BrN2O4S.C21H25ClN2O4S.C21H25FN2O4S/c3*1-3-4-5-10-23-11-12-24(21(23)25)18-6-8-20(9-7-18)29(26,27)28-19-14-16(2)13-17(22)15-19/h3*6-9,13-15H,3-5,10-12H2,1-2H3
InChIKeyFIMYSAJDAYNSJC-UHFFFAOYSA-N
XLogP14.14
TPSA200.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.88
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 53372742
(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532410
4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonyl chloride
CID 19711294
(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 88909659
(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
CID 71532522
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
(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
1-ethyl-3-(4-fluorophenyl)imidazolidin-2-one
CID 23201880
4-(3-butyl-2-oxoimidazolidin-1-yl)-N-(3-hydroxy-4-methoxy-5-methylphenyl)benzenesulfonamide
CID 123227789
1-(4-chlorophenyl)-3-[5-[3-(4-methoxyphenoxy)propoxy]pentyl]imidazolidin-2-one
CID 12986486
1-(4-methoxyphenyl)-3-[(2,4,6-trifluorophenyl)methyl]imidazolidin-2-one
CID 5023328

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Br)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O.
What is the InChIKey of (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?
The InChIKey is FIMYSAJDAYNSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S.C21H25ClN2O4S.C21H25FN2O4S/c3*1-3-4-5-10-23-11-12-24(21(23)25)18-6-8-20(9-7-18)29(26,27)28-19-14-16(2)13-17(22)15-19/h3*6-9,13-15H,3-5,10-12H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 1338.88 g/mol, XLogP of 14.14, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158042419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).