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

C17H17NO4S — CID 110737850

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C17H17NO4S/c1-12-8-9-18(15-5-3-2-4-14(12)15)23(19,20)13-6-7-16-17(10-13)22-11-21-16/h2-7,10,12H,8-9,11H2,1H3
InChIKeyIRRLZVOYXVEBNW-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.12
Rot. Bonds2

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

1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline (PubChem CID 110737850) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
PubChem CID110737850
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C17H17NO4S/c1-12-8-9-18(15-5-3-2-4-14(12)15)23(19,20)13-6-7-16-17(10-13)22-11-21-16/h2-7,10,12H,8-9,11H2,1H3
InChIKeyIRRLZVOYXVEBNW-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-(3-nitrophenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 23120230
1-(1,3-benzodioxol-5-ylsulfonyl)-4-propan-2-yl-2,3-dihydroquinoxaline
CID 110669805
(4S)-4-methyl-1-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-2H-quinoline
CID 99798837
1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one
CID 110424789
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4-dihydro-2H-quinolin-4-yl]prop-2-enamide
CID 89238952
4-(1,3-benzodioxol-5-ylsulfonyl)-1,3-dihydroquinoxalin-2-one
CID 110667520
2-(1,3-benzodioxol-5-yl)-1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71938374
3,5-dimethyl-4-[(4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-1,2-oxazole
CID 110737858
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063
1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 110714208

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline (CID 110737850) is 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline is CC1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is IRRLZVOYXVEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-8-9-18(15-5-3-2-4-14(12)15)23(19,20)13-6-7-16-17(10-13)22-11-21-16/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline?
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 331.39 g/mol, XLogP of 3.12, 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)-4-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 110737850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).