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

C23H21N5O2S2 — CID 18560066

IUPAC10-(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
SMILESCCc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1
InChIInChI=1S/C23H21N5O2S2/c1-4-16-6-5-7-17(13-16)24-21-20-18(10-11-31-20)28-22(25-21)23(26-27-28)32(29,30)19-12-14(2)8-9-15(19)3/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyFWDHPPLXNQWYRF-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.09
Rot. Bonds5

About 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

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 (PubChem CID 18560066) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID18560066
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC Name10-(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
SMILESCCc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1
InChIInChI=1S/C23H21N5O2S2/c1-4-16-6-5-7-17(13-16)24-21-20-18(10-11-31-20)28-22(25-21)23(26-27-28)32(29,30)19-12-14(2)8-9-15(19)3/h5-13H,4H2,1-3H3,(H,24,25)
InChIKeyFWDHPPLXNQWYRF-UHFFFAOYSA-N
XLogP5.09
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1.
What is the InChIKey of 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?
The InChIKey is FWDHPPLXNQWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-4-16-6-5-7-17(13-16)24-21-20-18(10-11-31-20)28-22(25-21)23(26-27-28)32(29,30)19-12-14(2)8-9-15(19)3/h5-13H,4H2,1-3H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 463.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18560066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).