4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

C28H24N6O3S — CID 50913730

IUPAC4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C28H24N6O3S/c35-28(31-25-7-4-16-29-18-25)24-10-8-21(9-11-24)17-30-38(36,37)26-14-12-23(13-15-26)27-20-34(33-32-27)19-22-5-2-1-3-6-22/h1-16,18,20,30H,17,19H2,(H,31,35)
InChIKeyXFKRRODOFQSTGK-UHFFFAOYSA-N
MW524.61 g/mol
LogP4.12
Rot. Bonds9

About 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide

4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (PubChem CID 50913730) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
PubChem CID50913730
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC Name4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)cc1
InChIInChI=1S/C28H24N6O3S/c35-28(31-25-7-4-16-29-18-25)24-10-8-21(9-11-24)17-30-38(36,37)26-14-12-23(13-15-26)27-20-34(33-32-27)19-22-5-2-1-3-6-22/h1-16,18,20,30H,17,19H2,(H,31,35)
InChIKeyXFKRRODOFQSTGK-UHFFFAOYSA-N
XLogP4.12
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide (CID 50913730) is 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)cc1.
What is the InChIKey of 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
The InChIKey is XFKRRODOFQSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c35-28(31-25-7-4-16-29-18-25)24-10-8-21(9-11-24)17-30-38(36,37)26-14-12-23(13-15-26)27-20-34(33-32-27)19-22-5-2-1-3-6-22/h1-16,18,20,30H,17,19H2,(H,31,35).
What are the key properties of 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide?
4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide has a molecular weight of 524.61 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(1-benzyltriazol-4-yl)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 50913730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).