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

C21H17N5O3S2 — CID 18560182

IUPAC10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIInChI=1S/C21H17N5O3S2/c1-29-17-10-6-5-7-14(17)13-22-19-18-16(11-12-30-18)26-20(23-19)21(24-25-26)31(27,28)15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,22,23)
InChIKeyFWQCGPILYJASKS-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.79
Rot. Bonds6

About 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18560182) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18560182
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC Name10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCOc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12
InChIInChI=1S/C21H17N5O3S2/c1-29-17-10-6-5-7-14(17)13-22-19-18-16(11-12-30-18)26-20(23-19)21(24-25-26)31(27,28)15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,22,23)
InChIKeyFWQCGPILYJASKS-UHFFFAOYSA-N
XLogP3.79
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18560182) is 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12.
What is the InChIKey of 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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 FWQCGPILYJASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-29-17-10-6-5-7-14(17)13-22-19-18-16(11-12-30-18)26-20(23-19)21(24-25-26)31(27,28)15-8-3-2-4-9-15/h2-12H,13H2,1H3,(H,22,23).
What are the key properties of 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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-[(2-methoxyphenyl)methyl]-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 451.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-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 18560182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).