1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide

C19H21ClN2O3S2 — CID 55434537

IUPAC1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESC=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C19H21ClN2O3S2/c1-3-10-21(13-16-6-9-19(20)26-16)27(24,25)17-7-8-18-15(12-17)5-4-11-22(18)14(2)23/h3,6-9,12H,1,4-5,10-11,13H2,2H3
InChIKeyROQYBGNAAMSWJG-UHFFFAOYSA-N
MW424.98 g/mol
LogP4.08
Rot. Bonds6

About 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 55434537) has the molecular formula C19H21ClN2O3S2 and a molecular weight of 424.98 g/mol. Its IUPAC name is 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID55434537
Molecular FormulaC19H21ClN2O3S2
Molecular Weight424.98 g/mol
Exact Mass424.07
IUPAC Name1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESC=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C19H21ClN2O3S2/c1-3-10-21(13-16-6-9-19(20)26-16)27(24,25)17-7-8-18-15(12-17)5-4-11-22(18)14(2)23/h3,6-9,12H,1,4-5,10-11,13H2,2H3
InChIKeyROQYBGNAAMSWJG-UHFFFAOYSA-N
XLogP4.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide with MolForge

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Related Compounds

1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
1-acetyl-N-butyl-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361610
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-acetyl-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 114616615
1-benzoyl-N,N-dibenzyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17247846
1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113038296
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013
1-acetyl-N-cyclopropyl-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60539684
1-acetyl-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55988635
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435397
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 55434537) is 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide is C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O.
What is the InChIKey of 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is ROQYBGNAAMSWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S2/c1-3-10-21(13-16-6-9-19(20)26-16)27(24,25)17-7-8-18-15(12-17)5-4-11-22(18)14(2)23/h3,6-9,12H,1,4-5,10-11,13H2,2H3.
What are the key properties of 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 424.98 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 55434537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).