5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C23H22N6O2S — CID 58557620

IUPAC5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](n5cccc5)C4)n23)cc1
InChIInChI=1S/C23H22N6O2S/c1-16-4-8-19(9-5-16)32(30,31)28-13-10-20-23(28)24-15-21-25-26-22(29(20)21)17-6-7-18(14-17)27-11-2-3-12-27/h2-5,8-13,15,17-18H,6-7,14H2,1H3/t17?,18-/m0/s1
InChIKeyCBAFLNOIAKHAGU-ZVAWYAOSSA-N
MW446.54 g/mol
LogP3.93
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557620) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58557620
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](n5cccc5)C4)n23)cc1
InChIInChI=1S/C23H22N6O2S/c1-16-4-8-19(9-5-16)32(30,31)28-13-10-20-23(28)24-15-21-25-26-22(29(20)21)17-6-7-18(14-17)27-11-2-3-12-27/h2-5,8-13,15,17-18H,6-7,14H2,1H3/t17?,18-/m0/s1
InChIKeyCBAFLNOIAKHAGU-ZVAWYAOSSA-N
XLogP3.93
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557620) is 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4CC[C@H](n5cccc5)C4)n23)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is CBAFLNOIAKHAGU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-16-4-8-19(9-5-16)32(30,31)28-13-10-20-23(28)24-15-21-25-26-22(29(20)21)17-6-7-18(14-17)27-11-2-3-12-27/h2-5,8-13,15,17-18H,6-7,14H2,1H3/t17?,18-/m0/s1.
What are the key properties of 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 446.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-12-[(3S)-3-pyrrol-1-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58557620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).