N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

C25H19F6N5O2S — CID 150767117

IUPACN-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESCNCNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C25H19F6N5O2S/c1-32-14-34-39(37,38)19-4-2-3-16(11-19)20-12-17(9-10-33-20)23-35-21(13-22(36-23)25(29,30)31)15-5-7-18(8-6-15)24(26,27)28/h2-13,32,34H,14H2,1H3
InChIKeyJZBNKHUQJSZRSL-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.37
Rot. Bonds7

About N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide

N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 150767117) has the molecular formula C25H19F6N5O2S and a molecular weight of 567.52 g/mol. Its IUPAC name is N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
PubChem CID150767117
Molecular FormulaC25H19F6N5O2S
Molecular Weight567.52 g/mol
Exact Mass567.12
IUPAC NameN-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide
SMILESCNCNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)ccn2)c1
InChIInChI=1S/C25H19F6N5O2S/c1-32-14-34-39(37,38)19-4-2-3-16(11-19)20-12-17(9-10-33-20)23-35-21(13-22(36-23)25(29,30)31)15-5-7-18(8-6-15)24(26,27)28/h2-13,32,34H,14H2,1H3
InChIKeyJZBNKHUQJSZRSL-UHFFFAOYSA-N
XLogP5.37
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide (CID 150767117) is N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is CNCNS(=O)(=O)c1cccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)cc(C(F)(F)F)n3)ccn2)c1.
What is the InChIKey of N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is JZBNKHUQJSZRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O2S/c1-32-14-34-39(37,38)19-4-2-3-16(11-19)20-12-17(9-10-33-20)23-35-21(13-22(36-23)25(29,30)31)15-5-7-18(8-6-15)24(26,27)28/h2-13,32,34H,14H2,1H3.
What are the key properties of N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide?
N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 567.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylaminomethyl)-3-[4-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 150767117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).