2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C27H38N6O3S2 — CID 91248839

IUPAC2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCN1c2ccccc2C2NNC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)N(C3CCCCCCC3)C21
InChIInChI=1S/C27H38N6O3S2/c1-2-32-23-13-9-8-12-22(23)25-26(32)33(20-10-6-4-3-5-7-11-20)27(31-30-25)37-18-24(34)29-19-14-16-21(17-15-19)38(28,35)36/h8-9,12-17,20,25-27,30-31H,2-7,10-11,18H2,1H3,(H,29,34)(H2,28,35,36)
InChIKeyFONMKLHLMQHHNI-UHFFFAOYSA-N
MW558.77 g/mol
LogP3.72
Rot. Bonds7

About 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 91248839) has the molecular formula C27H38N6O3S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID91248839
Molecular FormulaC27H38N6O3S2
Molecular Weight558.77 g/mol
Exact Mass558.24
IUPAC Name2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCN1c2ccccc2C2NNC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)N(C3CCCCCCC3)C21
InChIInChI=1S/C27H38N6O3S2/c1-2-32-23-13-9-8-12-22(23)25-26(32)33(20-10-6-4-3-5-7-11-20)27(31-30-25)37-18-24(34)29-19-14-16-21(17-15-19)38(28,35)36/h8-9,12-17,20,25-27,30-31H,2-7,10-11,18H2,1H3,(H,29,34)(H2,28,35,36)
InChIKeyFONMKLHLMQHHNI-UHFFFAOYSA-N
XLogP3.72
TPSA119.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.77
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-1-[2-oxo-2-(4-sulfamoylanilino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 99788913
3-cyclohexylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 25044457
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 78249510
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2001735
N-(4-sulfamoylphenyl)azocane-1-carboxamide
CID 17414007
2-cyclohexylsulfanyl-N-phenylacetamide
CID 23932731
2-(azepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 732235
2-(2-bromophenyl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 27087506
2-[(4-methylphenyl)methylsulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 9314343
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 16587729
2-cyclohexylsulfanyl-N-(4-fluorophenyl)acetamide
CID 734043
3-amino-N-(4-sulfamoylphenyl)propanamide
CID 10776616

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 91248839) is 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is CCN1c2ccccc2C2NNC(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)N(C3CCCCCCC3)C21.
What is the InChIKey of 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is FONMKLHLMQHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3S2/c1-2-32-23-13-9-8-12-22(23)25-26(32)33(20-10-6-4-3-5-7-11-20)27(31-30-25)37-18-24(34)29-19-14-16-21(17-15-19)38(28,35)36/h8-9,12-17,20,25-27,30-31H,2-7,10-11,18H2,1H3,(H,29,34)(H2,28,35,36).
What are the key properties of 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 558.77 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclooctyl-5-ethyl-2,3,4a,9b-tetrahydro-1H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 91248839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).