10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C19H21N5O2S — CID 46889472

IUPAC10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESO=S(=O)(c1ccccc1)c1cnn2c(N3CCNCC3)c3c(nc12)CCC3
InChIInChI=1S/C19H21N5O2S/c25-27(26,14-5-2-1-3-6-14)17-13-21-24-18(17)22-16-8-4-7-15(16)19(24)23-11-9-20-10-12-23/h1-3,5-6,13,20H,4,7-12H2
InChIKeyCOWQEPNRKUSDLQ-UHFFFAOYSA-N
MW383.48 g/mol
LogP1.46
Rot. Bonds3

About 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 46889472) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID46889472
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESO=S(=O)(c1ccccc1)c1cnn2c(N3CCNCC3)c3c(nc12)CCC3
InChIInChI=1S/C19H21N5O2S/c25-27(26,14-5-2-1-3-6-14)17-13-21-24-18(17)22-16-8-4-7-15(16)19(24)23-11-9-20-10-12-23/h1-3,5-6,13,20H,4,7-12H2
InChIKeyCOWQEPNRKUSDLQ-UHFFFAOYSA-N
XLogP1.46
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 56655571
Cep-33779
CID 57336812
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N,5-Dimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-2-amine
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N-Methyl-(3-phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazolin-2-amine
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N,5-Dimethyl-3-(phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo-[1,5-a]quinazolin-2-amine
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N-Methyl-3-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-amine
CID 46867519
N,9-Dimethyl-3-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo-[5,1-b]quinazolin-2-amine
CID 46867521
10-(Benzenesulfonyl)-11-methylsulfanyl-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 6918479
2-(Methylthio)-3-(phenylsulfonyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
CID 44155107
2-(methylthio)-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidine
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AVN-322 free base
CID 44476436

Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 46889472) is 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is O=S(=O)(c1ccccc1)c1cnn2c(N3CCNCC3)c3c(nc12)CCC3.
What is the InChIKey of 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is COWQEPNRKUSDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c25-27(26,14-5-2-1-3-6-14)17-13-21-24-18(17)22-16-8-4-7-15(16)19(24)23-11-9-20-10-12-23/h1-3,5-6,13,20H,4,7-12H2.
What are the key properties of 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 383.48 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 46889472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).