N-(2-methoxyphenyl)-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

C21H17N5O3S2 — CID 18560194

IUPACN-(2-methoxyphenyl)-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
SMILESCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChIInChI=1S/C21H17N5O3S2/c1-13-7-9-14(10-8-13)31(27,28)21-20-23-19(22-15-5-3-4-6-17(15)29-2)18-16(11-12-30-18)26(20)25-24-21/h3-12H,1-2H3,(H,22,23)
InChIKeyYLNKKGWOTBDHFP-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.23
Rot. Bonds5

About N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 18560194) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 CID18560194
Molecular FormulaC21H17N5O3S2
Molecular Weight451.53 g/mol
Exact Mass451.08
IUPAC NameN-(2-methoxyphenyl)-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
SMILESCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12
InChIInChI=1S/C21H17N5O3S2/c1-13-7-9-14(10-8-13)31(27,28)21-20-23-19(22-15-5-3-4-6-17(15)29-2)18-16(11-12-30-18)26(20)25-24-21/h3-12H,1-2H3,(H,22,23)
InChIKeyYLNKKGWOTBDHFP-UHFFFAOYSA-N
XLogP4.23
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 18560194) is N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12.
What is the InChIKey of N-(2-methoxyphenyl)-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 YLNKKGWOTBDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-13-7-9-14(10-8-13)31(27,28)21-20-23-19(22-15-5-3-4-6-17(15)29-2)18-16(11-12-30-18)26(20)25-24-21/h3-12H,1-2H3,(H,22,23).
What are the key properties of N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 451.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-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 18560194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).