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

C20H14F6N2O2S — CID 72547287

IUPACN-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C20H14F6N2O2S/c1-12-8-14(6-7-27-12)13-2-4-17(5-3-13)28-31(29,30)18-10-15(19(21,22)23)9-16(11-18)20(24,25)26/h2-11,28H,1H3
InChIKeyYMYLYYGGKKEUPE-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.90
Rot. Bonds4

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

N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 72547287) has the molecular formula C20H14F6N2O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID72547287
Molecular FormulaC20H14F6N2O2S
Molecular Weight460.40 g/mol
Exact Mass460.07
IUPAC NameN-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C20H14F6N2O2S/c1-12-8-14(6-7-27-12)13-2-4-17(5-3-13)28-31(29,30)18-10-15(19(21,22)23)9-16(11-18)20(24,25)26/h2-11,28H,1H3
InChIKeyYMYLYYGGKKEUPE-UHFFFAOYSA-N
XLogP5.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 72547287) is N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is YMYLYYGGKKEUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2S/c1-12-8-14(6-7-27-12)13-2-4-17(5-3-13)28-31(29,30)18-10-15(19(21,22)23)9-16(11-18)20(24,25)26/h2-11,28H,1H3.
What are the key properties of N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 460.40 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-4-pyridinyl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 72547287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).