3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

C28H34N6O3S — CID 3627377

IUPAC3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCCCC3)c1
InChIInChI=1S/C28H34N6O3S/c1-3-33(4-2)38(36,37)22-12-10-11-20(17-22)28(35)30-25(18-21-19-29-24-14-8-7-13-23(21)24)27-32-31-26-15-6-5-9-16-34(26)27/h7-8,10-14,17,19,25,29H,3-6,9,15-16,18H2,1-2H3,(H,30,35)
InChIKeyHLMUHRXEEFTPAN-UHFFFAOYSA-N
MW534.69 g/mol
LogP4.23
Rot. Bonds9

About 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide

3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (PubChem CID 3627377) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
PubChem CID3627377
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCCCC3)c1
InChIInChI=1S/C28H34N6O3S/c1-3-33(4-2)38(36,37)22-12-10-11-20(17-22)28(35)30-25(18-21-19-29-24-14-8-7-13-23(21)24)27-32-31-26-15-6-5-9-16-34(26)27/h7-8,10-14,17,19,25,29H,3-6,9,15-16,18H2,1-2H3,(H,30,35)
InChIKeyHLMUHRXEEFTPAN-UHFFFAOYSA-N
XLogP4.23
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[(1R)-2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 7740521
2-chloro-N-[(1R)-2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 2321184
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide
CID 4962974
methyl (2R)-3-(1H-indol-3-yl)-2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 2508993
3-(diethylsulfamoyl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 30603450
methyl (2R)-3-(1H-indol-3-yl)-2-[[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55943740
3-(1H-indol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 138378454
3-(methylsulfanylmethyl)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 94069839
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403
2-[[2-(diethylsulfamoyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201528
3-(diethylsulfamoyl)-N-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2330968
3-[[[2-(1H-indol-3-yl)acetyl]amino]carbamoyl]-N-propan-2-ylbenzenesulfonamide
CID 26932806

Frequently Asked Questions

What is the IUPAC name of 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The IUPAC name of 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide (CID 3627377) is 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(Cc2c[nH]c3ccccc23)c2nnc3n2CCCCC3)c1.
What is the InChIKey of 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
The InChIKey is HLMUHRXEEFTPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-3-33(4-2)38(36,37)22-12-10-11-20(17-22)28(35)30-25(18-21-19-29-24-14-8-7-13-23(21)24)27-32-31-26-15-6-5-9-16-34(26)27/h7-8,10-14,17,19,25,29H,3-6,9,15-16,18H2,1-2H3,(H,30,35).
What are the key properties of 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide?
3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide has a molecular weight of 534.69 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylsulfamoyl)-N-[2-(1H-indol-3-yl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide is sourced from PubChem (CID 3627377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).