1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline

C17H17NO4S — CID 110714208

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4S/c1-12-4-6-15-13(9-12)3-2-8-18(15)23(19,20)14-5-7-16-17(10-14)22-11-21-16/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyLRCSXTHAODYMQM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.87
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline

1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline (PubChem CID 110714208) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
PubChem CID110714208
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4S/c1-12-4-6-15-13(9-12)3-2-8-18(15)23(19,20)14-5-7-16-17(10-14)22-11-21-16/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyLRCSXTHAODYMQM-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-2,3-dihydroquinolin-4-one
CID 110406441
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2,4-dimethylphenyl)piperazine
CID 113075406
1-(3-bromo-4-methoxyphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
CID 31324854
1-(1,3-benzodioxol-5-ylsulfonyl)-7-methyl-2,3-dihydropyrrolo[2,3-b]quinoline
CID 20996322
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methoxy-2,3-dihydroindole
CID 56800307
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639268
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 27549201
1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one
CID 110424789
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(bromomethylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 83093286
N-(1-methyl-2,3-dihydroindol-5-yl)-1,3-benzodioxole-5-sulfonamide
CID 110729382
1-(5-bromothiophen-2-yl)sulfonyl-6-methyl-3,4-dihydro-2H-quinoline
CID 22205745

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline (CID 110714208) is 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline is Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is LRCSXTHAODYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-4-6-15-13(9-12)3-2-8-18(15)23(19,20)14-5-7-16-17(10-14)22-11-21-16/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline?
1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 331.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 110714208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).