3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C21H26N6O4S2 — CID 75544655

IUPAC3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESCCCN1C(=O)c2sccc2N2C(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)=NNC12
InChIInChI=1S/C21H26N6O4S2/c1-2-12-26-20(29)19-16(10-13-32-19)27-17(24-25-21(26)27)7-8-18(28)23-11-9-14-3-5-15(6-4-14)33(22,30)31/h3-6,10,13,21,25H,2,7-9,11-12H2,1H3,(H,23,28)(H2,22,30,31)
InChIKeyMJIDCEKARXIOGJ-UHFFFAOYSA-N
MW490.61 g/mol
LogP1.41
Rot. Bonds9

About 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 75544655) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID75544655
Molecular FormulaC21H26N6O4S2
Molecular Weight490.61 g/mol
Exact Mass490.15
IUPAC Name3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESCCCN1C(=O)c2sccc2N2C(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)=NNC12
InChIInChI=1S/C21H26N6O4S2/c1-2-12-26-20(29)19-16(10-13-32-19)27-17(24-25-21(26)27)7-8-18(28)23-11-9-14-3-5-15(6-4-14)33(22,30)31/h3-6,10,13,21,25H,2,7-9,11-12H2,1H3,(H,23,28)(H2,22,30,31)
InChIKeyMJIDCEKARXIOGJ-UHFFFAOYSA-N
XLogP1.41
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide 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

3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 75118292
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
3-(3,5-dimethylpiperidin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 46685647
N-ethyl-3-(4-sulfamoylphenyl)propanamide
CID 47109333
4-[2-[(4-methylphenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4591671
N-pentyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002541
3-(1H-imidazol-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 110697872
3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 2107132
3-(1H-pyrrol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 110685191
4-(4-ethylphenyl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 24634981
2-(methanesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 112993993

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 75544655) is 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is CCCN1C(=O)c2sccc2N2C(CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)=NNC12.
What is the InChIKey of 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is MJIDCEKARXIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-2-12-26-20(29)19-16(10-13-32-19)27-17(24-25-21(26)27)7-8-18(28)23-11-9-14-3-5-15(6-4-14)33(22,30)31/h3-6,10,13,21,25H,2,7-9,11-12H2,1H3,(H,23,28)(H2,22,30,31).
What are the key properties of 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 490.61 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-12-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 75544655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).