10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C21H24N6O2S2 — CID 20901221

IUPAC10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCN1CCN(c2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)CC1
InChIInChI=1S/C21H24N6O2S2/c1-4-25-8-10-26(11-9-25)19-18-16(7-12-30-18)27-20(22-19)21(23-24-27)31(28,29)17-13-14(2)5-6-15(17)3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyUJPHGYFUHXYTPK-UHFFFAOYSA-N
MW456.60 g/mol
LogP2.93
Rot. Bonds4

About 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 20901221) has the molecular formula C21H24N6O2S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID20901221
Molecular FormulaC21H24N6O2S2
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC Name10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCN1CCN(c2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)CC1
InChIInChI=1S/C21H24N6O2S2/c1-4-25-8-10-26(11-9-25)19-18-16(7-12-30-18)27-20(22-19)21(23-24-27)31(28,29)17-13-14(2)5-6-15(17)3/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyUJPHGYFUHXYTPK-UHFFFAOYSA-N
XLogP2.93
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

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
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
4-[10-(2-chlorophenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-yl]morpholine
CID 71518213
10-(4-methylphenyl)sulfonyl-7-(3-methylpiperidin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 18560188
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-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 51427047
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
10-(4-chlorophenyl)sulfonyl-7-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 71821142
3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine
CID 20878526
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
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878523
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 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 20901221) is 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCN1CCN(c2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)CC1.
What is the InChIKey of 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is UJPHGYFUHXYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S2/c1-4-25-8-10-26(11-9-25)19-18-16(7-12-30-18)27-20(22-19)21(23-24-27)31(28,29)17-13-14(2)5-6-15(17)3/h5-7,12-13H,4,8-11H2,1-3H3.
What are the key properties of 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 456.60 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dimethylphenyl)sulfonyl-7-(4-ethylpiperazin-1-yl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 20901221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).