[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium

C28H31F2N2O4S+ — CID 91160410

IUPAC[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium
SMILESC=[N+](Cc1ccc(OC)cc1OC)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C28H31F2N2O4S/c1-32(18-20-4-12-24(35-2)17-28(20)36-3)23-10-8-22(9-11-23)31-37(33,34)25-13-5-19(6-14-25)26-15-7-21(29)16-27(26)30/h4-7,12-17,22-23,31H,1,8-11,18H2,2-3H3/q+1
InChIKeyAPPPMJIVFXSHPC-UHFFFAOYSA-N
MW529.63 g/mol
LogP5.15
Rot. Bonds9

About [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium

[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium (PubChem CID 91160410) has the molecular formula C28H31F2N2O4S+ and a molecular weight of 529.63 g/mol. Its IUPAC name is [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium.

Molecular Properties

Compound Name[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium
PubChem CID91160410
Molecular FormulaC28H31F2N2O4S+
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC Name[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium
SMILESC=[N+](Cc1ccc(OC)cc1OC)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1
InChIInChI=1S/C28H31F2N2O4S/c1-32(18-20-4-12-24(35-2)17-28(20)36-3)23-10-8-22(9-11-23)31-37(33,34)25-13-5-19(6-14-25)26-15-7-21(29)16-27(26)30/h4-7,12-17,22-23,31H,1,8-11,18H2,2-3H3/q+1
InChIKeyAPPPMJIVFXSHPC-UHFFFAOYSA-N
XLogP5.15
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-difluorophenyl)-N-[4-(ethylamino)cyclohexyl]benzenesulfonamide
CID 45279055
N-cyclopentyl-4-(2,4-difluorophenyl)benzenesulfonamide;methanol
CID 143959250
4-(2,4-difluorophenyl)-N-[4-[(dimethylamino)methyl]cyclohexyl]benzenesulfonamide
CID 45279224
4-(2,4-difluorophenyl)-N-(4-oxocyclohexyl)benzenesulfonamide
CID 45279229
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate
CID 143959249
4-(2,4-difluorophenyl)-N-(8-methyl-3-bicyclo[3.2.1]octanyl)benzenesulfonamide
CID 58344278
4-(2,4-difluorophenyl)-N-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]benzenesulfonamide
CID 129013622
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N-ethylcyclohexan-1-amine
CID 58344130
4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide
CID 129013703
4-(cyclopropylsulfamoyl)-N-(4-fluoro-2-methoxyphenyl)benzamide
CID 32611210
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium?
The IUPAC name of [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium (CID 91160410) is [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium.
What is the SMILES notation for [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium?
The canonical SMILES for [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium is C=[N+](Cc1ccc(OC)cc1OC)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)CC1.
What is the InChIKey of [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium?
The InChIKey is APPPMJIVFXSHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N2O4S/c1-32(18-20-4-12-24(35-2)17-28(20)36-3)23-10-8-22(9-11-23)31-37(33,34)25-13-5-19(6-14-25)26-15-7-21(29)16-27(26)30/h4-7,12-17,22-23,31H,1,8-11,18H2,2-3H3/q+1.
What are the key properties of [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium?
[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium has a molecular weight of 529.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium is sourced from PubChem (CID 91160410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).