S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate

C18H17Cl2N3O4S2 — CID 24878160

IUPACS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)ccc32)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O4S2/c19-12-3-6-16-11(8-12)2-1-7-23(16)18(25)28-10-17(24)22-15-5-4-13(9-14(15)20)29(21,26)27/h3-6,8-9H,1-2,7,10H2,(H,22,24)(H2,21,26,27)
InChIKeyZDQQNHIPLGUZCD-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.89
Rot. Bonds4

About S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 24878160) 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] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID24878160
Molecular FormulaC18H17Cl2N3O4S2
Molecular Weight474.39 g/mol
Exact Mass473.00
IUPAC NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)ccc32)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O4S2/c19-12-3-6-16-11(8-12)2-1-7-23(16)18(25)28-10-17(24)22-15-5-4-13(9-14(15)20)29(21,26)27/h3-6,8-9H,1-2,7,10H2,(H,22,24)(H2,21,26,27)
InChIKeyZDQQNHIPLGUZCD-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'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate (CID 24878160) is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate is NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)ccc32)c(Cl)c1.
What is the InChIKey of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is ZDQQNHIPLGUZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4S2/c19-12-3-6-16-11(8-12)2-1-7-23(16)18(25)28-10-17(24)22-15-5-4-13(9-14(15)20)29(21,26)27/h3-6,8-9H,1-2,7,10H2,(H,22,24)(H2,21,26,27).
What are the key properties of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6-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] 6-chloro-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 24878160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).