N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C27H19F7N2O2S — CID 73357025

IUPACN-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1cnccc1-c1ccccc1F
InChIInChI=1S/C27H19F7N2O2S/c28-25-9-5-4-8-24(25)23-10-11-35-15-19(23)17-36(16-18-6-2-1-3-7-18)39(37,38)22-13-20(26(29,30)31)12-21(14-22)27(32,33)34/h1-15H,16-17H2
InChIKeyHDSZCGKGQKWNHY-UHFFFAOYSA-N
MW568.51 g/mol
LogP7.32
Rot. Bonds7

About N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 73357025) has the molecular formula C27H19F7N2O2S and a molecular weight of 568.51 g/mol. Its IUPAC name is N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID73357025
Molecular FormulaC27H19F7N2O2S
Molecular Weight568.51 g/mol
Exact Mass568.11
IUPAC NameN-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1cnccc1-c1ccccc1F
InChIInChI=1S/C27H19F7N2O2S/c28-25-9-5-4-8-24(25)23-10-11-35-15-19(23)17-36(16-18-6-2-1-3-7-18)39(37,38)22-13-20(26(29,30)31)12-21(14-22)27(32,33)34/h1-15H,16-17H2
InChIKeyHDSZCGKGQKWNHY-UHFFFAOYSA-N
XLogP7.32
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 73357025) is N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1cnccc1-c1ccccc1F.
What is the InChIKey of N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is HDSZCGKGQKWNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F7N2O2S/c28-25-9-5-4-8-24(25)23-10-11-35-15-19(23)17-36(16-18-6-2-1-3-7-18)39(37,38)22-13-20(26(29,30)31)12-21(14-22)27(32,33)34/h1-15H,16-17H2.
What are the key properties of N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 568.51 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 73357025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).