N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide

C25H24ClF2NO5S2 — CID 20781266

IUPACN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClF2NO5S2/c1-34-23-4-2-3-5-24(23)36(32,33)29-19-12-14-25(15-13-19,21-16-18(27)8-11-22(21)28)35(30,31)20-9-6-17(26)7-10-20/h2-11,16,19,29H,12-15H2,1H3
InChIKeyJEZDYNHBPZECHE-UHFFFAOYSA-N
MW556.05 g/mol
LogP5.22
Rot. Bonds7

About N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide

N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide (PubChem CID 20781266) has the molecular formula C25H24ClF2NO5S2 and a molecular weight of 556.05 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide
PubChem CID20781266
Molecular FormulaC25H24ClF2NO5S2
Molecular Weight556.05 g/mol
Exact Mass555.08
IUPAC NameN-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H24ClF2NO5S2/c1-34-23-4-2-3-5-24(23)36(32,33)29-19-12-14-25(15-13-19,21-16-18(27)8-11-22(21)28)35(30,31)20-9-6-17(26)7-10-20/h2-11,16,19,29H,12-15H2,1H3
InChIKeyJEZDYNHBPZECHE-UHFFFAOYSA-N
XLogP5.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.05
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide (CID 20781266) is N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide?
The InChIKey is JEZDYNHBPZECHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO5S2/c1-34-23-4-2-3-5-24(23)36(32,33)29-19-12-14-25(15-13-19,21-16-18(27)8-11-22(21)28)35(30,31)20-9-6-17(26)7-10-20/h2-11,16,19,29H,12-15H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide?
N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide has a molecular weight of 556.05 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 20781266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).