(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

C101H119ClF2N10O22S5 — CID 159551129

IUPAC(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
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(F)c(C)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C21H26N2O6S.C20H23ClN2O4S.2C20H23FN2O4S.C20H24N2O4S/c1-4-5-12-22-13-14-23(21(22)24)16-6-9-18(10-7-16)30(25,26)29-17-8-11-19(27-2)20(15-17)28-3;1-3-4-9-22-10-11-23(20(22)24)17-5-7-19(8-6-17)28(25,26)27-18-13-15(2)12-16(21)14-18;1-3-4-11-22-12-13-23(20(22)24)16-5-8-18(9-6-16)28(25,26)27-17-7-10-19(21)15(2)14-17;1-3-4-9-22-10-11-23(20(22)24)17-5-7-19(8-6-17)28(25,26)27-18-13-15(2)12-16(21)14-18;1-3-4-12-21-13-14-22(20(21)23)17-8-10-19(11-9-17)27(24,25)26-18-7-5-6-16(2)15-18/h6-11,15H,4-5,12-14H2,1-3H3;5-8,12-14H,3-4,9-11H2,1-2H3;5-10,14H,3-4,11-13H2,1-2H3;5-8,12-14H,3-4,9-11H2,1-2H3;5-11,15H,3-4,12-14H2,1-2H3
InChIKeyMFKCCPQAVMRJML-UHFFFAOYSA-N
MW2058.89 g/mol
LogP19.66
Rot. Bonds37

About (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

(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 (PubChem CID 159551129) has the molecular formula C101H119ClF2N10O22S5 and a molecular weight of 2058.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159551129
Molecular FormulaC101H119ClF2N10O22S5
Molecular Weight2058.89 g/mol
Exact Mass2056.68
IUPAC Name(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
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(F)c(C)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O
InChIInChI=1S/C21H26N2O6S.C20H23ClN2O4S.2C20H23FN2O4S.C20H24N2O4S/c1-4-5-12-22-13-14-23(21(22)24)16-6-9-18(10-7-16)30(25,26)29-17-8-11-19(27-2)20(15-17)28-3;1-3-4-9-22-10-11-23(20(22)24)17-5-7-19(8-6-17)28(25,26)27-18-13-15(2)12-16(21)14-18;1-3-4-11-22-12-13-23(20(22)24)16-5-8-18(9-6-16)28(25,26)27-17-7-10-19(21)15(2)14-17;1-3-4-9-22-10-11-23(20(22)24)17-5-7-19(8-6-17)28(25,26)27-18-13-15(2)12-16(21)14-18;1-3-4-12-21-13-14-22(20(21)23)17-8-10-19(11-9-17)27(24,25)26-18-7-5-6-16(2)15-18/h6-11,15H,4-5,12-14H2,1-3H3;5-8,12-14H,3-4,9-11H2,1-2H3;5-10,14H,3-4,11-13H2,1-2H3;5-8,12-14H,3-4,9-11H2,1-2H3;5-11,15H,3-4,12-14H2,1-2H3
InChIKeyMFKCCPQAVMRJML-UHFFFAOYSA-N
XLogP19.66
TPSA353.06 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.89
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(Cl)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(C)cc(F)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(F)c(C)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O.CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cccc(C)c3)cc2)C1=O.
What is the InChIKey of (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?
The InChIKey is MFKCCPQAVMRJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S.C20H23ClN2O4S.2C20H23FN2O4S.C20H24N2O4S/c1-4-5-12-22-13-14-23(21(22)24)16-6-9-18(10-7-16)30(25,26)29-17-8-11-19(27-2)20(15-17)28-3;1-3-4-9-22-10-11-23(20(22)24)17-5-7-19(8-6-17)28(25,26)27-18-13-15(2)12-16(21)14-18;1-3-4-11-22-12-13-23(20(22)24)16-5-8-18(9-6-16)28(25,26)27-17-7-10-19(21)15(2)14-17;1-3-4-9-22-10-11-23(20(22)24)17-5-7-19(8-6-17)28(25,26)27-18-13-15(2)12-16(21)14-18;1-3-4-12-21-13-14-22(20(21)23)17-8-10-19(11-9-17)27(24,25)26-18-7-5-6-16(2)15-18/h6-11,15H,4-5,12-14H2,1-3H3;5-8,12-14H,3-4,9-11H2,1-2H3;5-10,14H,3-4,11-13H2,1-2H3;5-8,12-14H,3-4,9-11H2,1-2H3;5-11,15H,3-4,12-14H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 2058.89 g/mol, XLogP of 19.66, 37 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159551129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).