N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

C28H30N6O4S — CID 159618149

About N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 159618149) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• PubChem CID: 159618149
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4ccc(S(N)(=O)=O)cc4)n3)c2CO)cc1
• InChI: InChI=1S/C28H30N6O4S/c1-28(2,3)19-11-9-18(10-12-19)26(36)31-23-6-4-5-21(22(23)16-35)25-32-24(33-27(29)34-25)15-17-7-13-20(14-8-17)39(30,37)38/h4-14,35H,15-16H2,1-3H3,(H,31,36)(H2,30,37,38)(H2,29,32,33,34)
• InChIKey: MNNWRFWZMWVSSU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 174.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 159618149) is N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Cc4ccc(S(N)(=O)=O)cc4)n3)c2CO)cc1.

What is the InChIKey of N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

The InChIKey is MNNWRFWZMWVSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-28(2,3)19-11-9-18(10-12-19)26(36)31-23-6-4-5-21(22(23)16-35)25-32-24(33-27(29)34-25)15-17-7-13-20(14-8-17)39(30,37)38/h4-14,35H,15-16H2,1-3H3,(H,31,36)(H2,30,37,38)(H2,29,32,33,34).

What are the key properties of N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?

N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 546.65 g/mol, XLogP of 3.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-6-[(4-sulfamoylphenyl)methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 159618149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).