N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C19H13F6N3O2S — CID 2819593

IUPACN-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C19H13F6N3O2S/c1-11-26-6-5-17(27-11)12-3-2-4-15(7-12)28-31(29,30)16-9-13(18(20,21)22)8-14(10-16)19(23,24)25/h2-10,28H,1H3
InChIKeyZZZZIBSVRUABIA-UHFFFAOYSA-N
MW461.39 g/mol
LogP5.29
Rot. Bonds4

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

N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2819593) has the molecular formula C19H13F6N3O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2819593
Molecular FormulaC19H13F6N3O2S
Molecular Weight461.39 g/mol
Exact Mass461.06
IUPAC NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C19H13F6N3O2S/c1-11-26-6-5-17(27-11)12-3-2-4-15(7-12)28-31(29,30)16-9-13(18(20,21)22)8-14(10-16)19(23,24)25/h2-10,28H,1H3
InChIKeyZZZZIBSVRUABIA-UHFFFAOYSA-N
XLogP5.29
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 39833676
4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 3856814
2,5-dichloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 39000746
2-hydroxy-5-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 71886439
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952
3,5-ditert-butyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4546210
N-[3-(6-methylsulfonylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18569043
N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2824424
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 121024186
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 122286129

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2819593) is N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is Cc1nccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZZZZIBSVRUABIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2S/c1-11-26-6-5-17(27-11)12-3-2-4-15(7-12)28-31(29,30)16-9-13(18(20,21)22)8-14(10-16)19(23,24)25/h2-10,28H,1H3.
What are the key properties of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 461.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2819593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).