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

C23H21N5O2S2 — CID 18559977

IUPACN-(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
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(CC)c2)c2sccc23)cc1
InChIInChI=1S/C23H21N5O2S2/c1-3-15-8-10-18(11-9-15)32(29,30)23-22-25-21(24-17-7-5-6-16(4-2)14-17)20-19(12-13-31-20)28(22)27-26-23/h5-14H,3-4H2,1-2H3,(H,24,25)
InChIKeyNZGGTDROQOCVGR-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.04
Rot. Bonds6

About 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

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 (PubChem CID 18559977) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID18559977
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC NameN-(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
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(CC)c2)c2sccc23)cc1
InChIInChI=1S/C23H21N5O2S2/c1-3-15-8-10-18(11-9-15)32(29,30)23-22-25-21(24-17-7-5-6-16(4-2)14-17)20-19(12-13-31-20)28(22)27-26-23/h5-14H,3-4H2,1-2H3,(H,24,25)
InChIKeyNZGGTDROQOCVGR-UHFFFAOYSA-N
XLogP5.04
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
3-(benzenesulfonyl)-N-(4-ethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137376
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
10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 51366240
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878611
N-benzyl-10-(4-chlorophenyl)sulfonyl-N-ethyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18560564
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(CC)c2)c2sccc23)cc1.
What is the InChIKey of 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?
The InChIKey is NZGGTDROQOCVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-3-15-8-10-18(11-9-15)32(29,30)23-22-25-21(24-17-7-5-6-16(4-2)14-17)20-19(12-13-31-20)28(22)27-26-23/h5-14H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 463.59 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18559977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).