N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide

C20H17F5N2O4S2 — CID 20781255

IUPACN-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)C2(c3cc(F)ccc3F)CCC(NS(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H17F5N2O4S2/c1-26-14-3-5-16(6-4-14)32(28,29)19(17-12-13(21)2-7-18(17)22)10-8-15(9-11-19)27-33(30,31)20(23,24)25/h2-7,12,15,27H,8-11H2
InChIKeyDKGNHJXXIKTTLH-UHFFFAOYSA-N
MW508.49 g/mol
LogP4.57
Rot. Bonds5

About N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20781255) has the molecular formula C20H17F5N2O4S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20781255
Molecular FormulaC20H17F5N2O4S2
Molecular Weight508.49 g/mol
Exact Mass508.05
IUPAC NameN-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILES[C-]#[N+]c1ccc(S(=O)(=O)C2(c3cc(F)ccc3F)CCC(NS(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H17F5N2O4S2/c1-26-14-3-5-16(6-4-14)32(28,29)19(17-12-13(21)2-7-18(17)22)10-8-15(9-11-19)27-33(30,31)20(23,24)25/h2-7,12,15,27H,8-11H2
InChIKeyDKGNHJXXIKTTLH-UHFFFAOYSA-N
XLogP4.57
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide (CID 20781255) is N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide is [C-]#[N+]c1ccc(S(=O)(=O)C2(c3cc(F)ccc3F)CCC(NS(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DKGNHJXXIKTTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N2O4S2/c1-26-14-3-5-16(6-4-14)32(28,29)19(17-12-13(21)2-7-18(17)22)10-8-15(9-11-19)27-33(30,31)20(23,24)25/h2-7,12,15,27H,8-11H2.
What are the key properties of N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 508.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-difluorophenyl)-4-(4-isocyanophenyl)sulfonylcyclohexyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20781255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).