4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate

C39H44F4N2O7S2 — CID 143959249

IUPAC4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate
SMILESCC.COC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1.O=S(=O)(NC1CCC(CO)C1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H19F2NO4S.C18H19F2NO3S.C2H6/c1-26-19(23)13-2-6-15(10-13)22-27(24,25)16-7-3-12(4-8-16)17-9-5-14(20)11-18(17)21;19-14-4-8-17(18(20)10-14)13-2-6-16(7-3-13)25(23,24)21-15-5-1-12(9-15)11-22;1-2/h3-5,7-9,11,13,15,22H,2,6,10H2,1H3;2-4,6-8,10,12,15,21-22H,1,5,9,11H2;1-2H3
InChIKeyGYHYDTIGCWEOOS-UHFFFAOYSA-N
MW792.91 g/mol
LogP7.35
Rot. Bonds10

About 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate

4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate (PubChem CID 143959249) has the molecular formula C39H44F4N2O7S2 and a molecular weight of 792.91 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate
PubChem CID143959249
Molecular FormulaC39H44F4N2O7S2
Molecular Weight792.91 g/mol
Exact Mass792.25
IUPAC Name4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate
SMILESCC.COC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1.O=S(=O)(NC1CCC(CO)C1)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H19F2NO4S.C18H19F2NO3S.C2H6/c1-26-19(23)13-2-6-15(10-13)22-27(24,25)16-7-3-12(4-8-16)17-9-5-14(20)11-18(17)21;19-14-4-8-17(18(20)10-14)13-2-6-16(7-3-13)25(23,24)21-15-5-1-12(9-15)11-22;1-2/h3-5,7-9,11,13,15,22H,2,6,10H2,1H3;2-4,6-8,10,12,15,21-22H,1,5,9,11H2;1-2H3
InChIKeyGYHYDTIGCWEOOS-UHFFFAOYSA-N
XLogP7.35
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.91
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

4-(2,4-difluorophenyl)-N-[(1S,3R)-3-[(dimethylamino)methyl]cyclopentyl]benzenesulfonamide
CID 129013622
4-(2,4-difluorophenyl)-N-[4-[(dimethylamino)methyl]cyclohexyl]benzenesulfonamide
CID 45279224
4-(2,4-difluorophenyl)-N-[4-(ethylamino)cyclohexyl]benzenesulfonamide
CID 45279055
[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]methanol
CID 58344321
N-cyclopentyl-4-(2,4-difluorophenyl)benzenesulfonamide;methanol
CID 143959250
4-(2,4-difluorophenyl)-N-(8-methyl-3-bicyclo[3.2.1]octanyl)benzenesulfonamide
CID 58344278
4-(2,4-difluorophenyl)-N-[4-(4-pyrrolidin-1-ylbutyl)cyclohexyl]benzenesulfonamide
CID 129013703
4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]-N-ethylcyclohexan-1-amine
CID 58344130
4-(2,4-difluorophenyl)-N-(4-oxocyclohexyl)benzenesulfonamide
CID 45279229
methyl 4-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylate
CID 115617309
(1R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentan-1-ol
CID 58344310
[4-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclohexyl]-[(2,4-dimethoxyphenyl)methyl]-methylideneazanium
CID 91160410

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
The IUPAC name of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate (CID 143959249) is 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate is CC.COC(=O)C1CCC(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)C1.O=S(=O)(NC1CCC(CO)C1)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
The InChIKey is GYHYDTIGCWEOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S.C18H19F2NO3S.C2H6/c1-26-19(23)13-2-6-15(10-13)22-27(24,25)16-7-3-12(4-8-16)17-9-5-14(20)11-18(17)21;19-14-4-8-17(18(20)10-14)13-2-6-16(7-3-13)25(23,24)21-15-5-1-12(9-15)11-22;1-2/h3-5,7-9,11,13,15,22H,2,6,10H2,1H3;2-4,6-8,10,12,15,21-22H,1,5,9,11H2;1-2H3.
What are the key properties of 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate has a molecular weight of 792.91 g/mol, XLogP of 7.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)cyclopentyl]benzenesulfonamide;ethane;methyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 143959249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).