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

C22H19N5O2S2 — CID 18559973

IUPAC10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1
InChIInChI=1S/C22H19N5O2S2/c1-3-15-7-9-17(10-8-15)31(28,29)22-21-24-20(23-16-6-4-5-14(2)13-16)19-18(11-12-30-19)27(21)26-25-22/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyOBUXLTVRXACCJL-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.79
Rot. Bonds5

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

10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18559973) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18559973
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1
InChIInChI=1S/C22H19N5O2S2/c1-3-15-7-9-17(10-8-15)31(28,29)22-21-24-20(23-16-6-4-5-14(2)13-16)19-18(11-12-30-19)27(21)26-25-22/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyOBUXLTVRXACCJL-UHFFFAOYSA-N
XLogP4.79
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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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Related Compounds

N-(3-ethylphenyl)-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559977
10-(4-ethylphenyl)sulfonyl-N-phenyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559972
10-(2,5-dimethylphenyl)sulfonyl-N-(3-ethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18560066
N-(3,5-dimethylphenyl)-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18559284
N-(2-ethoxyphenyl)-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590281
10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590276
7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 16956287
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
N-[4-[[10-(benzenesulfonyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]amino]phenyl]acetamide
CID 18560551
3-(benzenesulfonyl)-N-(4-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137376
10-[4-(1,1-difluoroethyl)phenyl]sulfonyl-N-[(4-methylthiophen-2-yl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 71625578
10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590272

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18559973) is 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2)c2sccc23)cc1.
What is the InChIKey of 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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 OBUXLTVRXACCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-3-15-7-9-17(10-8-15)31(28,29)22-21-24-20(23-16-6-4-5-14(2)13-16)19-18(11-12-30-19)27(21)26-25-22/h4-13H,3H2,1-2H3,(H,23,24).
What are the key properties of 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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 449.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethylphenyl)sulfonyl-N-(3-methylphenyl)-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 18559973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).