N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide

C25H29F5N2O5S2 — CID 70321857

IUPACN-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29F5N2O5S2/c26-19-3-6-23(27)22(17-19)24(39(35,36)21-4-1-18(2-5-21)25(28,29)30)9-7-20(8-10-24)31-38(33,34)16-13-32-11-14-37-15-12-32/h1-6,17,20,31H,7-16H2
InChIKeyGBFNRAKGNDOQJJ-UHFFFAOYSA-N
MW596.64 g/mol
LogP3.85
Rot. Bonds8

About N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide

N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 70321857) has the molecular formula C25H29F5N2O5S2 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide
PubChem CID70321857
Molecular FormulaC25H29F5N2O5S2
Molecular Weight596.64 g/mol
Exact Mass596.14
IUPAC NameN-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H29F5N2O5S2/c26-19-3-6-23(27)22(17-19)24(39(35,36)21-4-1-18(2-5-21)25(28,29)30)9-7-20(8-10-24)31-38(33,34)16-13-32-11-14-37-15-12-32/h1-6,17,20,31H,7-16H2
InChIKeyGBFNRAKGNDOQJJ-UHFFFAOYSA-N
XLogP3.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide (CID 70321857) is N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide is O=S(=O)(CCN1CCOCC1)NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide?
The InChIKey is GBFNRAKGNDOQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N2O5S2/c26-19-3-6-23(27)22(17-19)24(39(35,36)21-4-1-18(2-5-21)25(28,29)30)9-7-20(8-10-24)31-38(33,34)16-13-32-11-14-37-15-12-32/h1-6,17,20,31H,7-16H2.
What are the key properties of N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide?
N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 596.64 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 70321857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).