5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C29H33N5O3S2 — CID 42800256

IUPAC5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCCN1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)c23)C1
InChIInChI=1S/C29H33N5O3S2/c1-3-32-14-13-24-25(20-32)38-29-27(24)28(30-26(31-29)19-21-7-5-4-6-8-21)33-15-17-34(18-16-33)39(35,36)23-11-9-22(37-2)10-12-23/h4-12H,3,13-20H2,1-2H3
InChIKeyOLPSXFLIJPFFQJ-UHFFFAOYSA-N
MW563.75 g/mol
LogP4.18
Rot. Bonds7

About 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 42800256) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID42800256
Molecular FormulaC29H33N5O3S2
Molecular Weight563.75 g/mol
Exact Mass563.20
IUPAC Name5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCCN1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)c23)C1
InChIInChI=1S/C29H33N5O3S2/c1-3-32-14-13-24-25(20-32)38-29-27(24)28(30-26(31-29)19-21-7-5-4-6-8-21)33-15-17-34(18-16-33)39(35,36)23-11-9-22(37-2)10-12-23/h4-12H,3,13-20H2,1-2H3
InChIKeyOLPSXFLIJPFFQJ-UHFFFAOYSA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.75
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene with MolForge

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Related Compounds

2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
5-benzyl-N,N,11-triethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 42803178
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42800168
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42799922
10-benzyl-12-(4-benzylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46722373
(4-bromophenyl)-[4-(5,11-diethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42800177
1-[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42800126
7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800054
4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbaldehyde
CID 91965838
2-butan-2-yl-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800043

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 42800256) is 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is CCN1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(S(=O)(=O)c5ccc(OC)cc5)CC4)c23)C1.
What is the InChIKey of 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is OLPSXFLIJPFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-3-32-14-13-24-25(20-32)38-29-27(24)28(30-26(31-29)19-21-7-5-4-6-8-21)33-15-17-34(18-16-33)39(35,36)23-11-9-22(37-2)10-12-23/h4-12H,3,13-20H2,1-2H3.
What are the key properties of 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 563.75 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-11-ethyl-3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 42800256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).