S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate

C18H17Cl2N3O4S2 — CID 24878163

IUPACS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cccc(Cl)c32)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O4S2/c19-13-5-1-3-11-4-2-8-23(17(11)13)18(25)28-10-16(24)22-15-7-6-12(9-14(15)20)29(21,26)27/h1,3,5-7,9H,2,4,8,10H2,(H,22,24)(H2,21,26,27)
InChIKeyBMQKNCOLHCNITG-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.89
Rot. Bonds4

About S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24878163) has the molecular formula C18H17Cl2N3O4S2 and a molecular weight of 474.39 g/mol. Its IUPAC name is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24878163
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cccc(Cl)c32)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O4S2/c19-13-5-1-3-11-4-2-8-23(17(11)13)18(25)28-10-16(24)22-15-7-6-12(9-14(15)20)29(21,26)27/h1,3,5-7,9H,2,4,8,10H2,(H,22,24)(H2,21,26,27)
InChIKeyBMQKNCOLHCNITG-UHFFFAOYSA-N
XLogP3.89
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate with MolForge

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Launch Full Analysis

Related Compounds

S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6,8-dichloro-3,4-dihydroquinoline-1(2H)-carbothioate
CID 23634387
S-(2-((2-chloro-4-sulfamoylphenyl)amino)-2-oxoethyl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
CID 24878044
N-{4-[(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]phenyl}acetamide
CID 1261961
S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-(2,4,6-trimethylphenyl)carbamothioate
CID 11662500
S-[2-(2-chloro-4-methylsulfonyl-anilino)-2-oxo-ethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24876892
N-(2-chloro-4-sulfamoyl-phenyl)-4-(6,8-dichloro-3,4-dihydro-2H-quinolin-1-yl)-4-oxo-butanamide
CID 24877478
[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 24877591
S-[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878160
S-[2-(2-chloroanilino)-2-oxo-ethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24878614
6,8-dichloro-N-[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 46882964
N-(4-Chloro-2-methylphenyl)-2-(N-methyl1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)acetamide
CID 16031846
S-[2-(2-chloro-4-sulfamoyl-anilino)-2-oxo-ethyl] 8-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
CID 24877006

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24878163) is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate is NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cccc(Cl)c32)c(Cl)c1.
What is the InChIKey of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is BMQKNCOLHCNITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c19-13-5-1-3-11-4-2-8-23(17(11)13)18(25)28-10-16(24)22-15-7-6-12(9-14(15)20)29(21,26)27/h1,3,5-7,9H,2,4,8,10H2,(H,22,24)(H2,21,26,27).
What are the key properties of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 474.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 8-chloro-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24878163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).