1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride

C13H16ClNO3S — CID 82021448

IUPAC1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
SMILESCCCC(=O)N1CCCc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C13H16ClNO3S/c1-2-4-13(16)15-8-3-5-10-9-11(19(14,17)18)6-7-12(10)15/h6-7,9H,2-5,8H2,1H3
InChIKeyYMWFVSMNQOHPKN-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.69
Rot. Bonds3

About 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride

1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride (PubChem CID 82021448) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride.

Molecular Properties

Compound Name1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
PubChem CID82021448
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
SMILESCCCC(=O)N1CCCc2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C13H16ClNO3S/c1-2-4-13(16)15-8-3-5-10-9-11(19(14,17)18)6-7-12(10)15/h6-7,9H,2-5,8H2,1H3
InChIKeyYMWFVSMNQOHPKN-UHFFFAOYSA-N
XLogP2.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
CID 143531326
1-[6-(2-chloropropanoyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82259061
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
N-[4-[[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]phenyl]butanamide
CID 43955789
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013
3-(3,4-difluorophenyl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55872667
1-[6-(2-piperazin-1-ylethyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 95414968
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
The IUPAC name of 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride (CID 82021448) is 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride.
What is the SMILES notation for 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
The canonical SMILES for 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride is CCCC(=O)N1CCCc2cc(S(=O)(=O)Cl)ccc21.
What is the InChIKey of 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
The InChIKey is YMWFVSMNQOHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-2-4-13(16)15-8-3-5-10-9-11(19(14,17)18)6-7-12(10)15/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride?
1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride is sourced from PubChem (CID 82021448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).