4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide

C26H23F3N6O4S — CID 171919663

IUPAC4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)nn2)cc1
InChIInChI=1S/C26H23F3N6O4S/c27-26(28,29)22-15-18(4-9-24(22)34-10-12-39-13-11-34)25(36)31-19-3-1-2-17(14-19)23-16-35(33-32-23)20-5-7-21(8-6-20)40(30,37)38/h1-9,14-16H,10-13H2,(H,31,36)(H2,30,37,38)
InChIKeyKEYFXDJZBBNKLW-UHFFFAOYSA-N
MW572.57 g/mol
LogP3.69
Rot. Bonds6

About 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide

4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 171919663) has the molecular formula C26H23F3N6O4S and a molecular weight of 572.57 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID171919663
Molecular FormulaC26H23F3N6O4S
Molecular Weight572.57 g/mol
Exact Mass572.15
IUPAC Name4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)nn2)cc1
InChIInChI=1S/C26H23F3N6O4S/c27-26(28,29)22-15-18(4-9-24(22)34-10-12-39-13-11-34)25(36)31-19-3-1-2-17(14-19)23-16-35(33-32-23)20-5-7-21(8-6-20)40(30,37)38/h1-9,14-16H,10-13H2,(H,31,36)(H2,30,37,38)
InChIKeyKEYFXDJZBBNKLW-UHFFFAOYSA-N
XLogP3.69
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 171919663) is 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide is NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)nn2)cc1.
What is the InChIKey of 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KEYFXDJZBBNKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O4S/c27-26(28,29)22-15-18(4-9-24(22)34-10-12-39-13-11-34)25(36)31-19-3-1-2-17(14-19)23-16-35(33-32-23)20-5-7-21(8-6-20)40(30,37)38/h1-9,14-16H,10-13H2,(H,31,36)(H2,30,37,38).
What are the key properties of 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide?
4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 572.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[3-[1-(4-sulfamoylphenyl)triazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171919663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).