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

C14H22ClN3O2S — CID 102728988

IUPAC(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1[nH]nc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)c1CCl
InChIInChI=1S/C14H22ClN3O2S/c1-10-12(9-15)14(17-16-10)21(19,20)18-8-4-6-11-5-2-3-7-13(11)18/h11,13H,2-9H2,1H3,(H,16,17)/t11-,13-/m1/s1
InChIKeyFTYHZXRHXQYGPC-DGCLKSJQSA-N
MW331.87 g/mol
LogP2.80
Rot. Bonds3

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

(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102728988) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102728988
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1[nH]nc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)c1CCl
InChIInChI=1S/C14H22ClN3O2S/c1-10-12(9-15)14(17-16-10)21(19,20)18-8-4-6-11-5-2-3-7-13(11)18/h11,13H,2-9H2,1H3,(H,16,17)/t11-,13-/m1/s1
InChIKeyFTYHZXRHXQYGPC-DGCLKSJQSA-N
XLogP2.80
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
CID 82751698
4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]piperidine
CID 60979617
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 115562747
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
CID 82751223
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102750440
[5-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyrazol-4-yl]methanol
CID 79935702
1-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]-N-methylmethanamine
CID 115562882
1-(3-chloro-2-methylpropyl)sulfonyl-2-cyclopentylpyrrolidine
CID 79585341
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680713
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 79919948
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 79919258
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102728988) is (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Cc1[nH]nc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)c1CCl.
What is the InChIKey of (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is FTYHZXRHXQYGPC-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-10-12(9-15)14(17-16-10)21(19,20)18-8-4-6-11-5-2-3-7-13(11)18/h11,13H,2-9H2,1H3,(H,16,17)/t11-,13-/m1/s1.
What are the key properties of (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 331.87 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102728988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).