10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C19H21N5O3S2 — CID 20901203

IUPAC10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC)c2sccc23)cc1
InChIInChI=1S/C19H21N5O3S2/c1-3-13-5-7-14(8-6-13)29(25,26)19-18-21-17(20-10-4-11-27-2)16-15(9-12-28-16)24(18)23-22-19/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyRIOVEEIJMAIHQH-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.18
Rot. Bonds8

About 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901203) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

Molecular Properties

Compound Name10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID20901203
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC)c2sccc23)cc1
InChIInChI=1S/C19H21N5O3S2/c1-3-13-5-7-14(8-6-13)29(25,26)19-18-21-17(20-10-4-11-27-2)16-15(9-12-28-16)24(18)23-22-19/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyRIOVEEIJMAIHQH-UHFFFAOYSA-N
XLogP3.18
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The IUPAC name of 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901203) is 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.
What is the SMILES notation for 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The canonical SMILES for 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC)c2sccc23)cc1.
What is the InChIKey of 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The InChIKey is RIOVEEIJMAIHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-3-13-5-7-14(8-6-13)29(25,26)19-18-21-17(20-10-4-11-27-2)16-15(9-12-28-16)24(18)23-22-19/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21).
What are the key properties of 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine has a molecular weight of 431.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethylphenyl)sulfonyl-N-(3-methoxypropyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is sourced from PubChem (CID 20901203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).