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

C20H15N5O3S2 — CID 16896466

IUPAC10-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c1
InChIInChI=1S/C20H15N5O3S2/c1-28-14-7-5-6-13(12-14)21-18-17-16(10-11-29-17)25-19(22-18)20(23-24-25)30(26,27)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,22)
InChIKeySDVQPURBYRUFCW-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.92
Rot. Bonds5

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

10-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 16896466) has the molecular formula C20H15N5O3S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-N-(3-methoxyphenyl)-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-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID16896466
Molecular FormulaC20H15N5O3S2
Molecular Weight437.51 g/mol
Exact Mass437.06
IUPAC Name10-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c1
InChIInChI=1S/C20H15N5O3S2/c1-28-14-7-5-6-13(12-14)21-18-17-16(10-11-29-17)25-19(22-18)20(23-24-25)30(26,27)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,22)
InChIKeySDVQPURBYRUFCW-UHFFFAOYSA-N
XLogP3.92
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(benzenesulfonyl)-N-(3-methoxyphenyl)-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-(benzenesulfonyl)-N-(3-methoxyphenyl)-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-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 16896466) is 10-(benzenesulfonyl)-N-(3-methoxyphenyl)-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-(benzenesulfonyl)-N-(3-methoxyphenyl)-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-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is COc1cccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)c1.
What is the InChIKey of 10-(benzenesulfonyl)-N-(3-methoxyphenyl)-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 SDVQPURBYRUFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S2/c1-28-14-7-5-6-13(12-14)21-18-17-16(10-11-29-17)25-19(22-18)20(23-24-25)30(26,27)15-8-3-2-4-9-15/h2-12H,1H3,(H,21,22).
What are the key properties of 10-(benzenesulfonyl)-N-(3-methoxyphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(benzenesulfonyl)-N-(3-methoxyphenyl)-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 437.51 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-N-(3-methoxyphenyl)-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 16896466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).