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

C19H19N5O3S2 — CID 20901128

IUPAC10-(4-methylphenyl)sulfonyl-N-(oxolan-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)cc1
InChIInChI=1S/C19H19N5O3S2/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/h4-8,10,13H,2-3,9,11H2,1H3,(H,20,21)
InChIKeySKFJRLFNYJGRGH-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.07
Rot. Bonds5

About 10-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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 20901128) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 10-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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 CID20901128
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name10-(4-methylphenyl)sulfonyl-N-(oxolan-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)cc1
InChIInChI=1S/C19H19N5O3S2/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/h4-8,10,13H,2-3,9,11H2,1H3,(H,20,21)
InChIKeySKFJRLFNYJGRGH-UHFFFAOYSA-N
XLogP3.07
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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 20901128) is 10-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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)cc1.
What is the InChIKey of 10-(4-methylphenyl)sulfonyl-N-(oxolan-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 SKFJRLFNYJGRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/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/h4-8,10,13H,2-3,9,11H2,1H3,(H,20,21).
What are the key properties of 10-(4-methylphenyl)sulfonyl-N-(oxolan-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-(4-methylphenyl)sulfonyl-N-(oxolan-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 429.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)sulfonyl-N-(oxolan-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 20901128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).