1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

C21H25N9O5S2 — CID 155553544

IUPAC1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H25N9O5S2/c22-36(32,33)16-8-4-14(5-9-16)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-15-6-10-17(11-7-15)37(23,34)35/h4-11H,1-3,12-13H2,(H2,22,32,33)(H2,23,34,35)(H3,24,25,26,27,28,29,31)
InChIKeyBHDYGFBXVITGOY-UHFFFAOYSA-N
MW547.62 g/mol
LogP1.54
Rot. Bonds7

About 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155553544) has the molecular formula C21H25N9O5S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155553544
Molecular FormulaC21H25N9O5S2
Molecular Weight547.62 g/mol
Exact Mass547.14
IUPAC Name1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H25N9O5S2/c22-36(32,33)16-8-4-14(5-9-16)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-15-6-10-17(11-7-15)37(23,34)35/h4-11H,1-3,12-13H2,(H2,22,32,33)(H2,23,34,35)(H3,24,25,26,27,28,29,31)
InChIKeyBHDYGFBXVITGOY-UHFFFAOYSA-N
XLogP1.54
TPSA215.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155553544) is 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCCCC3)n2)cc1.
What is the InChIKey of 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is BHDYGFBXVITGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O5S2/c22-36(32,33)16-8-4-14(5-9-16)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-15-6-10-17(11-7-15)37(23,34)35/h4-11H,1-3,12-13H2,(H2,22,32,33)(H2,23,34,35)(H3,24,25,26,27,28,29,31).
What are the key properties of 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 547.62 g/mol, XLogP of 1.54, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-piperidin-1-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155553544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).