[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate

C19H18F5NO5S2 — CID 21048951

IUPAC[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate
SMILESNS(=O)(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F5NO5S2/c20-13-3-6-17(21)16(11-13)18(9-7-14(8-10-18)30-32(25,28)29)31(26,27)15-4-1-12(2-5-15)19(22,23)24/h1-6,11,14H,7-10H2,(H2,25,28,29)
InChIKeyFKPPFUGRKXVPQJ-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.82
Rot. Bonds5

About [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate

[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate (PubChem CID 21048951) has the molecular formula C19H18F5NO5S2 and a molecular weight of 499.48 g/mol. Its IUPAC name is [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate.

Molecular Properties

Compound Name[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate
PubChem CID21048951
Molecular FormulaC19H18F5NO5S2
Molecular Weight499.48 g/mol
Exact Mass499.05
IUPAC Name[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate
SMILESNS(=O)(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F5NO5S2/c20-13-3-6-17(21)16(11-13)18(9-7-14(8-10-18)30-32(25,28)29)31(26,27)15-4-1-12(2-5-15)19(22,23)24/h1-6,11,14H,7-10H2,(H2,25,28,29)
InChIKeyFKPPFUGRKXVPQJ-UHFFFAOYSA-N
XLogP3.82
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate?
The IUPAC name of [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate (CID 21048951) is [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate.
What is the SMILES notation for [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate?
The canonical SMILES for [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate is NS(=O)(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate?
The InChIKey is FKPPFUGRKXVPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5NO5S2/c20-13-3-6-17(21)16(11-13)18(9-7-14(8-10-18)30-32(25,28)29)31(26,27)15-4-1-12(2-5-15)19(22,23)24/h1-6,11,14H,7-10H2,(H2,25,28,29).
What are the key properties of [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate?
[4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate has a molecular weight of 499.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl] sulfamate is sourced from PubChem (CID 21048951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).