4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C14H23N3O2S — CID 60958991

IUPAC4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1[nH]ncc1S(=O)(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C14H23N3O2S/c1-10-7-8-17(13-6-4-3-5-12(10)13)20(18,19)14-9-15-16-11(14)2/h9-10,12-13H,3-8H2,1-2H3,(H,15,16)
InChIKeyYPGLXFQPTJRUPY-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.31
Rot. Bonds2

About 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 60958991) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID60958991
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1[nH]ncc1S(=O)(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C14H23N3O2S/c1-10-7-8-17(13-6-4-3-5-12(10)13)20(18,19)14-9-15-16-11(14)2/h9-10,12-13H,3-8H2,1-2H3,(H,15,16)
InChIKeyYPGLXFQPTJRUPY-UHFFFAOYSA-N
XLogP2.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 55039995
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 54877045
[3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanol
CID 102784368
5-methyl-4-(2-propan-2-ylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 63932853
[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
CID 116640169
(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 124790308
5-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 95770643
N-[[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 60958528
1-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]imidazol-4-amine
CID 63980020
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole
CID 61047057
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79553067

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 60958991) is 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Cc1[nH]ncc1S(=O)(=O)N1CCC(C)C2CCCCC21.
What is the InChIKey of 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is YPGLXFQPTJRUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-7-8-17(13-6-4-3-5-12(10)13)20(18,19)14-9-15-16-11(14)2/h9-10,12-13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 297.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 60958991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).