N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide

C19H16BrF7N2O4S2 — CID 20781270

IUPACN-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1CCC(c2cc(Br)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIInChI=1S/C19H16BrF7N2O4S2/c20-11-1-3-15(21)14(9-11)17(7-5-12(6-8-17)29-35(32,33)19(25,26)27)34(30,31)13-2-4-16(28-10-13)18(22,23)24/h1-4,9-10,12,29H,5-8H2
InChIKeySBBROCLPICJJMQ-UHFFFAOYSA-N
MW613.37 g/mol
LogP5.05
Rot. Bonds5

About N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20781270) has the molecular formula C19H16BrF7N2O4S2 and a molecular weight of 613.37 g/mol. Its IUPAC name is N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20781270
Molecular FormulaC19H16BrF7N2O4S2
Molecular Weight613.37 g/mol
Exact Mass611.96
IUPAC NameN-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1CCC(c2cc(Br)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIInChI=1S/C19H16BrF7N2O4S2/c20-11-1-3-15(21)14(9-11)17(7-5-12(6-8-17)29-35(32,33)19(25,26)27)34(30,31)13-2-4-16(28-10-13)18(22,23)24/h1-4,9-10,12,29H,5-8H2
InChIKeySBBROCLPICJJMQ-UHFFFAOYSA-N
XLogP5.05
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.37
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide (CID 20781270) is N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC1CCC(c2cc(Br)ccc2F)(S(=O)(=O)c2ccc(C(F)(F)F)nc2)CC1)C(F)(F)F.
What is the InChIKey of N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is SBBROCLPICJJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF7N2O4S2/c20-11-1-3-15(21)14(9-11)17(7-5-12(6-8-17)29-35(32,33)19(25,26)27)34(30,31)13-2-4-16(28-10-13)18(22,23)24/h1-4,9-10,12,29H,5-8H2.
What are the key properties of N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 613.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromo-2-fluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]cyclohexyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20781270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).