N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide

C21H22N6O2S2 — CID 164625764

IUPACN-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C21H22N6O2S2/c1-2-10-31(28,29)25-7-8-26-14-16(13-24-26)27-18(19-4-3-9-30-19)11-15-12-23-21-17(20(15)27)5-6-22-21/h3-6,9,11-14,25H,2,7-8,10H2,1H3,(H,22,23)
InChIKeyIZALXIIBJQZUAZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.76
Rot. Bonds8

About N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide

N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide (PubChem CID 164625764) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide
PubChem CID164625764
Molecular FormulaC21H22N6O2S2
Molecular Weight454.58 g/mol
Exact Mass454.12
IUPAC NameN-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C21H22N6O2S2/c1-2-10-31(28,29)25-7-8-26-14-16(13-24-26)27-18(19-4-3-9-30-19)11-15-12-23-21-17(20(15)27)5-6-22-21/h3-6,9,11-14,25H,2,7-8,10H2,1H3,(H,22,23)
InChIKeyIZALXIIBJQZUAZ-UHFFFAOYSA-N
XLogP3.76
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide (CID 164625764) is N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide is CCCS(=O)(=O)NCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide?
The InChIKey is IZALXIIBJQZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-2-10-31(28,29)25-7-8-26-14-16(13-24-26)27-18(19-4-3-9-30-19)11-15-12-23-21-17(20(15)27)5-6-22-21/h3-6,9,11-14,25H,2,7-8,10H2,1H3,(H,22,23).
What are the key properties of N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide?
N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide has a molecular weight of 454.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 164625764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).