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

C23H21N5O3S2 — CID 18590281

IUPACN-(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
SMILESCCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(CC)cc3)nnn2c2ccsc12
InChIInChI=1S/C23H21N5O3S2/c1-3-15-9-11-16(12-10-15)33(29,30)23-22-25-21(20-18(13-14-32-20)28(22)27-26-23)24-17-7-5-6-8-19(17)31-4-2/h5-14H,3-4H2,1-2H3,(H,24,25)
InChIKeyWFCBQSVCPVYOSE-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.88
Rot. Bonds7

About 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

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 (PubChem CID 18590281) has the molecular formula C23H21N5O3S2 and a molecular weight of 479.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID18590281
Molecular FormulaC23H21N5O3S2
Molecular Weight479.59 g/mol
Exact Mass479.11
IUPAC NameN-(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
SMILESCCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(CC)cc3)nnn2c2ccsc12
InChIInChI=1S/C23H21N5O3S2/c1-3-15-9-11-16(12-10-15)33(29,30)23-22-25-21(20-18(13-14-32-20)28(22)27-26-23)24-17-7-5-6-8-19(17)31-4-2/h5-14H,3-4H2,1-2H3,(H,24,25)
InChIKeyWFCBQSVCPVYOSE-UHFFFAOYSA-N
XLogP4.88
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(2-ethoxyphenyl)-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 18559717
N-methyl-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 70259273
7-[4-(4-chlorophenyl)piperazin-1-yl]-10-(4-ethylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22424733
N-[(4-chlorophenyl)methyl]-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 20901174
3-(benzenesulfonyl)-N-(2-methoxyphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 20878557
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
7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 16956287
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878611
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
3-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 51365891
10-(2,5-dimethylphenyl)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 20901219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(CC)cc3)nnn2c2ccsc12.
What is the InChIKey of 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?
The InChIKey is WFCBQSVCPVYOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2/c1-3-15-9-11-16(12-10-15)33(29,30)23-22-25-21(20-18(13-14-32-20)28(22)27-26-23)24-17-7-5-6-8-19(17)31-4-2/h5-14H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 479.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18590281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).