10-(2,5-dimethylphenyl)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

C20H21N5O3S2 — CID 18559285

IUPAC10-(2,5-dimethylphenyl)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(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)c1
InChIInChI=1S/C20H21N5O3S2/c1-12-5-6-13(2)16(10-12)30(26,27)20-19-22-18(21-11-14-4-3-8-28-14)17-15(7-9-29-17)25(19)24-23-20/h5-7,9-10,14H,3-4,8,11H2,1-2H3,(H,21,22)
InChIKeySGDPQMGQKUZDHZ-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.38
Rot. Bonds5

About 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 18559285) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 CID18559285
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name10-(2,5-dimethylphenyl)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(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)c1
InChIInChI=1S/C20H21N5O3S2/c1-12-5-6-13(2)16(10-12)30(26,27)20-19-22-18(21-11-14-4-3-8-28-14)17-15(7-9-29-17)25(19)24-23-20/h5-7,9-10,14H,3-4,8,11H2,1-2H3,(H,21,22)
InChIKeySGDPQMGQKUZDHZ-UHFFFAOYSA-N
XLogP3.38
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 18559285) is 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2sccc23)c1.
What is the InChIKey of 10-(2,5-dimethylphenyl)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 SGDPQMGQKUZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-12-5-6-13(2)16(10-12)30(26,27)20-19-22-18(21-11-14-4-3-8-28-14)17-15(7-9-29-17)25(19)24-23-20/h5-7,9-10,14H,3-4,8,11H2,1-2H3,(H,21,22).
What are the key properties of 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 443.55 g/mol, XLogP of 3.38, 5 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-(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 18559285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).