1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

C19H28N6O3S — CID 55590441

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H28N6O3S/c1-24(2)29(27,28)16-9-6-5-8-15(16)14-21-19(26)20-12-11-18-23-22-17-10-4-3-7-13-25(17)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,20,21,26)
InChIKeyWHSHPMQMBKHVOU-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.30
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 55590441) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID55590441
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCN(C)S(=O)(=O)c1ccccc1CNC(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C19H28N6O3S/c1-24(2)29(27,28)16-9-6-5-8-15(16)14-21-19(26)20-12-11-18-23-22-17-10-4-3-7-13-25(17)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,20,21,26)
InChIKeyWHSHPMQMBKHVOU-UHFFFAOYSA-N
XLogP1.30
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 55589652
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55523655
1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 71934161
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 24664693
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea
CID 71922272
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159
1-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]urea
CID 97048590
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 55590441) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is CN(C)S(=O)(=O)c1ccccc1CNC(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is WHSHPMQMBKHVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-24(2)29(27,28)16-9-6-5-8-15(16)14-21-19(26)20-12-11-18-23-22-17-10-4-3-7-13-25(17)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 420.54 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 55590441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).