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

C21H17F3N6O2S — CID 175665246

IUPAC3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(C(F)(F)F)c(-n3c(C4CC4)nc4ccccc43)n2)c1
InChIInChI=1S/C21H17F3N6O2S/c22-21(23,24)15-11-26-20(27-13-4-3-5-14(10-13)33(25,31)32)29-19(15)30-17-7-2-1-6-16(17)28-18(30)12-8-9-12/h1-7,10-12H,8-9H2,(H2,25,31,32)(H,26,27,29)
InChIKeyNDRNOGJMJRNTPP-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.10
Rot. Bonds5

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

3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 175665246) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID175665246
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(C(F)(F)F)c(-n3c(C4CC4)nc4ccccc43)n2)c1
InChIInChI=1S/C21H17F3N6O2S/c22-21(23,24)15-11-26-20(27-13-4-3-5-14(10-13)33(25,31)32)29-19(15)30-17-7-2-1-6-16(17)28-18(30)12-8-9-12/h1-7,10-12H,8-9H2,(H2,25,31,32)(H,26,27,29)
InChIKeyNDRNOGJMJRNTPP-UHFFFAOYSA-N
XLogP4.10
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 175665246) is 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(C(F)(F)F)c(-n3c(C4CC4)nc4ccccc43)n2)c1.
What is the InChIKey of 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NDRNOGJMJRNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c22-21(23,24)15-11-26-20(27-13-4-3-5-14(10-13)33(25,31)32)29-19(15)30-17-7-2-1-6-16(17)28-18(30)12-8-9-12/h1-7,10-12H,8-9H2,(H2,25,31,32)(H,26,27,29).
What are the key properties of 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 474.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 175665246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).