N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

C18H17N5O3S3 — CID 22552242

IUPACN-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nncn3c2cc2sccc23)cc1
InChIInChI=1S/C18H17N5O3S3/c19-29(25,26)13-3-1-12(2-4-13)5-7-20-17(24)10-28-18-15-9-16-14(6-8-27-16)23(15)11-21-22-18/h1-4,6,8-9,11H,5,7,10H2,(H,20,24)(H2,19,25,26)
InChIKeyFWQDFYGRFWEGMH-UHFFFAOYSA-N
MW447.57 g/mol
LogP2.04
Rot. Bonds7

About N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide

N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (PubChem CID 22552242) has the molecular formula C18H17N5O3S3 and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
PubChem CID22552242
Molecular FormulaC18H17N5O3S3
Molecular Weight447.57 g/mol
Exact Mass447.05
IUPAC NameN-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2nncn3c2cc2sccc23)cc1
InChIInChI=1S/C18H17N5O3S3/c19-29(25,26)13-3-1-12(2-4-13)5-7-20-17(24)10-28-18-15-9-16-14(6-8-27-16)23(15)11-21-22-18/h1-4,6,8-9,11H,5,7,10H2,(H,20,24)(H2,19,25,26)
InChIKeyFWQDFYGRFWEGMH-UHFFFAOYSA-N
XLogP2.04
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552244
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 53334130
2-(2,4-difluorophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 9046240
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25036533
2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84557592
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4846774
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55772019
2-(3-methoxyphenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 35040882
N-ethyl-N-(3-methylphenyl)-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552236
2-(3,4-dichlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4784267
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
3-(1H-pyrrol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 110685191

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide (CID 22552242) is N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CSc2nncn3c2cc2sccc23)cc1.
What is the InChIKey of N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
The InChIKey is FWQDFYGRFWEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S3/c19-29(25,26)13-3-1-12(2-4-13)5-7-20-17(24)10-28-18-15-9-16-14(6-8-27-16)23(15)11-21-22-18/h1-4,6,8-9,11H,5,7,10H2,(H,20,24)(H2,19,25,26).
What are the key properties of N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide?
N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide has a molecular weight of 447.57 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-sulfamoylphenyl)ethyl]-2-(5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide is sourced from PubChem (CID 22552242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).