3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C19H15F3N6O2S — CID 175665237

IUPAC3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C19H15F3N6O2S/c1-11-10-24-18(25-12-5-4-6-13(9-12)31(23,29)30)27-16(11)28-15-8-3-2-7-14(15)26-17(28)19(20,21)22/h2-10H,1H3,(H2,23,29,30)(H,24,25,27)
InChIKeyBSFYQXPZYCYHOQ-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.53
Rot. Bonds4

About 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 175665237) has the molecular formula C19H15F3N6O2S and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID175665237
Molecular FormulaC19H15F3N6O2S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Name3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C19H15F3N6O2S/c1-11-10-24-18(25-12-5-4-6-13(9-12)31(23,29)30)27-16(11)28-15-8-3-2-7-14(15)26-17(28)19(20,21)22/h2-10H,1H3,(H2,23,29,30)(H,24,25,27)
InChIKeyBSFYQXPZYCYHOQ-UHFFFAOYSA-N
XLogP3.53
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 175665237) is 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-n1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BSFYQXPZYCYHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2S/c1-11-10-24-18(25-12-5-4-6-13(9-12)31(23,29)30)27-16(11)28-15-8-3-2-7-14(15)26-17(28)19(20,21)22/h2-10H,1H3,(H2,23,29,30)(H,24,25,27).
What are the key properties of 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 448.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 175665237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).