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

C18H19N5O3S2 — CID 7183407

IUPAC10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12
InChIInChI=1S/C18H19N5O3S2/c1-11-4-5-12(2)14(10-11)28(24,25)18-17-20-16(19-7-8-26-3)15-13(6-9-27-15)23(17)22-21-18/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)
InChIKeyIQXVHTQJSRWXNM-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.85
Rot. Bonds6

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

10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 7183407) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID7183407
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12
InChIInChI=1S/C18H19N5O3S2/c1-11-4-5-12(2)14(10-11)28(24,25)18-17-20-16(19-7-8-26-3)15-13(6-9-27-15)23(17)22-21-18/h4-6,9-10H,7-8H2,1-3H3,(H,19,20)
InChIKeyIQXVHTQJSRWXNM-UHFFFAOYSA-N
XLogP2.85
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 7183407) is 10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is COCCNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccsc12.
What is the InChIKey of 10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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 IQXVHTQJSRWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-11-4-5-12(2)14(10-11)28(24,25)18-17-20-16(19-7-8-26-3)15-13(6-9-27-15)23(17)22-21-18/h4-6,9-10H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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 417.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)-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 7183407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).