4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide

C26H34F2N2O2S — CID 129013703

IUPAC4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(CCCCN2CCCC2)CC1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C26H34F2N2O2S/c27-22-10-15-25(26(28)19-22)21-8-13-24(14-9-21)33(31,32)29-23-11-6-20(7-12-23)5-1-2-16-30-17-3-4-18-30/h8-10,13-15,19-20,23,29H,1-7,11-12,16-18H2
InChIKeyRFVYDTRYAFXQKE-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.74
Rot. Bonds9

About 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide

4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide (PubChem CID 129013703) has the molecular formula C26H34F2N2O2S and a molecular weight of 476.63 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide
PubChem CID129013703
Molecular FormulaC26H34F2N2O2S
Molecular Weight476.63 g/mol
Exact Mass476.23
IUPAC Name4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(CCCCN2CCCC2)CC1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C26H34F2N2O2S/c27-22-10-15-25(26(28)19-22)21-8-13-24(14-9-21)33(31,32)29-23-11-6-20(7-12-23)5-1-2-16-30-17-3-4-18-30/h8-10,13-15,19-20,23,29H,1-7,11-12,16-18H2
InChIKeyRFVYDTRYAFXQKE-UHFFFAOYSA-N
XLogP5.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenyl)-N-[4-[(dimethylamino)methyl]cyclohexyl]benzenesulfonamide
CID 45279224
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-oxocyclohexyl)benzenesulfonamide
CID 45279229
4-(2,4-difluorophenyl)-N-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]benzenesulfonamide
CID 129013622
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-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N-ethylcyclohexan-1-amine
CID 58344130
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylsulfamoyl)benzamide
CID 30942685
[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium
CID 91160410
[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]methanol
CID 58344321
N-cyclopropyl-4-[(4,6-difluoro-2,3-dihydroindol-1-yl)sulfonyl]benzenesulfonamide
CID 112846260

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide (CID 129013703) is 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCC(CCCCN2CCCC2)CC1)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide?
The InChIKey is RFVYDTRYAFXQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O2S/c27-22-10-15-25(26(28)19-22)21-8-13-24(14-9-21)33(31,32)29-23-11-6-20(7-12-23)5-1-2-16-30-17-3-4-18-30/h8-10,13-15,19-20,23,29H,1-7,11-12,16-18H2.
What are the key properties of 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide?
4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide has a molecular weight of 476.63 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 129013703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).