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

C19H15N5O3S2 — CID 20901125

IUPACN-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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)cc1
InChIInChI=1S/C19H15N5O3S2/c1-12-4-6-14(7-5-12)29(25,26)19-18-21-17(20-11-13-3-2-9-27-13)16-15(8-10-28-16)24(18)23-22-19/h2-10H,11H2,1H3,(H,20,21)
InChIKeyCYCVOKMNEFWIOD-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.69
Rot. Bonds5

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

N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901125) has the molecular formula C19H15N5O3S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 NameN-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID20901125
Molecular FormulaC19H15N5O3S2
Molecular Weight425.50 g/mol
Exact Mass425.06
IUPAC NameN-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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)cc1
InChIInChI=1S/C19H15N5O3S2/c1-12-4-6-14(7-5-12)29(25,26)19-18-21-17(20-11-13-3-2-9-27-13)16-15(8-10-28-16)24(18)23-22-19/h2-10H,11H2,1H3,(H,20,21)
InChIKeyCYCVOKMNEFWIOD-UHFFFAOYSA-N
XLogP3.69
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901125) is N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 CYCVOKMNEFWIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S2/c1-12-4-6-14(7-5-12)29(25,26)19-18-21-17(20-11-13-3-2-9-27-13)16-15(8-10-28-16)24(18)23-22-19/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 425.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-10-(4-methylphenyl)sulfonyl-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 20901125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).