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

C25H23ClN6O2S2 — CID 22424733

IUPAC7-[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
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc(Cl)cc4)CC2)c2sccc23)cc1
InChIInChI=1S/C25H23ClN6O2S2/c1-2-17-3-9-20(10-4-17)36(33,34)25-24-27-23(22-21(11-16-35-22)32(24)29-28-25)31-14-12-30(13-15-31)19-7-5-18(26)6-8-19/h3-11,16H,2,12-15H2,1H3
InChIKeyMUUZGGKTBVYDDP-UHFFFAOYSA-N
MW539.09 g/mol
LogP4.71
Rot. Bonds5

About 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

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 (PubChem CID 22424733) has the molecular formula C25H23ClN6O2S2 and a molecular weight of 539.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID22424733
Molecular FormulaC25H23ClN6O2S2
Molecular Weight539.09 g/mol
Exact Mass538.10
IUPAC Name7-[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
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc(Cl)cc4)CC2)c2sccc23)cc1
InChIInChI=1S/C25H23ClN6O2S2/c1-2-17-3-9-20(10-4-17)36(33,34)25-24-27-23(22-21(11-16-35-22)32(24)29-28-25)31-14-12-30(13-15-31)19-7-5-18(26)6-8-19/h3-11,16H,2,12-15H2,1H3
InChIKeyMUUZGGKTBVYDDP-UHFFFAOYSA-N
XLogP4.71
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.09
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc(Cl)cc4)CC2)c2sccc23)cc1.
What is the InChIKey of 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?
The InChIKey is MUUZGGKTBVYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2S2/c1-2-17-3-9-20(10-4-17)36(33,34)25-24-27-23(22-21(11-16-35-22)32(24)29-28-25)31-14-12-30(13-15-31)19-7-5-18(26)6-8-19/h3-11,16H,2,12-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 539.09 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22424733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).