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

C20H21N5O2S2 — CID 18560188

IUPAC10-(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
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC(C)C2)c2sccc23)cc1
InChIInChI=1S/C20H21N5O2S2/c1-13-5-7-15(8-6-13)29(26,27)20-19-21-18(24-10-3-4-14(2)12-24)17-16(9-11-28-17)25(19)23-22-20/h5-9,11,14H,3-4,10,12H2,1-2H3
InChIKeyDUPBRWKEUUFCSU-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.72
Rot. Bonds3

About 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

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 (PubChem CID 18560188) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID18560188
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name10-(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
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC(C)C2)c2sccc23)cc1
InChIInChI=1S/C20H21N5O2S2/c1-13-5-7-15(8-6-13)29(26,27)20-19-21-18(24-10-3-4-14(2)12-24)17-16(9-11-28-17)25(19)23-22-20/h5-9,11,14H,3-4,10,12H2,1-2H3
InChIKeyDUPBRWKEUUFCSU-UHFFFAOYSA-N
XLogP3.72
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(3,4-dimethylphenyl)sulfonyl-5-[(3R)-3-methylpiperidin-1-yl]triazolo[1,5-a]quinazoline
CID 2151700
5-[(3S)-3-methylpiperidin-1-yl]-3-(4-propan-2-ylphenyl)sulfonyltriazolo[1,5-a]quinazoline
CID 51605756
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
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
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
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
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
N-cycloheptyl-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 18559279
N-[(1R,2S)-2-methylcyclohexyl]-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 51605750
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-(oxolan-2-ylmethyl)-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 20901175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC(C)C2)c2sccc23)cc1.
What is the InChIKey of 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?
The InChIKey is DUPBRWKEUUFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-13-5-7-15(8-6-13)29(26,27)20-19-21-18(24-10-3-4-14(2)12-24)17-16(9-11-28-17)25(19)23-22-20/h5-9,11,14H,3-4,10,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 427.56 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18560188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).