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

C20H23N9O6S2 — CID 155556889

IUPAC1-[4-morpholin-4-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(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H23N9O6S2/c21-36(31,32)15-5-1-13(2-6-15)23-17-25-18(27-19(26-17)29-9-11-35-12-10-29)28-20(30)24-14-3-7-16(8-4-14)37(22,33)34/h1-8H,9-12H2,(H2,21,31,32)(H2,22,33,34)(H3,23,24,25,26,27,28,30)
InChIKeyYCVBVWURMNQERQ-UHFFFAOYSA-N
MW549.60 g/mol
LogP0.39
Rot. Bonds7

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

1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155556889) has the molecular formula C20H23N9O6S2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
PubChem CID155556889
Molecular FormulaC20H23N9O6S2
Molecular Weight549.60 g/mol
Exact Mass549.12
IUPAC Name1-[4-morpholin-4-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(N3CCOCC3)n2)cc1
InChIInChI=1S/C20H23N9O6S2/c21-36(31,32)15-5-1-13(2-6-15)23-17-25-18(27-19(26-17)29-9-11-35-12-10-29)28-20(30)24-14-3-7-16(8-4-14)37(22,33)34/h1-8H,9-12H2,(H2,21,31,32)(H2,22,33,34)(H3,23,24,25,26,27,28,30)
InChIKeyYCVBVWURMNQERQ-UHFFFAOYSA-N
XLogP0.39
TPSA224.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155556889) is 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-morpholin-4-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(N3CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is YCVBVWURMNQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O6S2/c21-36(31,32)15-5-1-13(2-6-15)23-17-25-18(27-19(26-17)29-9-11-35-12-10-29)28-20(30)24-14-3-7-16(8-4-14)37(22,33)34/h1-8H,9-12H2,(H2,21,31,32)(H2,22,33,34)(H3,23,24,25,26,27,28,30).
What are the key properties of 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?
1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 549.60 g/mol, XLogP of 0.39, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-morpholin-4-yl-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155556889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).