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

C20H17N5O3S2 — CID 20901136

IUPAC10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1C
InChIInChI=1S/C20H17N5O3S2/c1-12-5-6-15(10-13(12)2)30(26,27)20-19-22-18(21-11-14-4-3-8-28-14)17-16(7-9-29-17)25(19)24-23-20/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyLUKGCMROAFXMJN-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.99
Rot. Bonds5

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

10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901136) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID20901136
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1C
InChIInChI=1S/C20H17N5O3S2/c1-12-5-6-15(10-13(12)2)30(26,27)20-19-22-18(21-11-14-4-3-8-28-14)17-16(7-9-29-17)25(19)24-23-20/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyLUKGCMROAFXMJN-UHFFFAOYSA-N
XLogP3.99
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901136) is 10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccco2)c2sccc23)cc1C.
What is the InChIKey of 10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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 LUKGCMROAFXMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-12-5-6-15(10-13(12)2)30(26,27)20-19-22-18(21-11-14-4-3-8-28-14)17-16(7-9-29-17)25(19)24-23-20/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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 439.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dimethylphenyl)sulfonyl-N-(furan-2-ylmethyl)-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 20901136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).