S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate

C18H16Cl3N3O4S2 — CID 23634387

IUPACS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C18H16Cl3N3O4S2/c19-11-6-10-2-1-5-24(17(10)14(21)7-11)18(26)29-9-16(25)23-15-4-3-12(8-13(15)20)30(22,27)28/h3-4,6-8H,1-2,5,9H2,(H,23,25)(H2,22,27,28)
InChIKeySZLMFNKKFJUHKQ-UHFFFAOYSA-N
MW508.84 g/mol
LogP4.54
Rot. Bonds4

About S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate

S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate (PubChem CID 23634387) has the molecular formula C18H16Cl3N3O4S2 and a molecular weight of 508.84 g/mol. Its IUPAC name is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate.

Molecular Properties

Compound NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
PubChem CID23634387
Molecular FormulaC18H16Cl3N3O4S2
Molecular Weight508.84 g/mol
Exact Mass506.96
IUPAC NameS-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
SMILESNS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C18H16Cl3N3O4S2/c19-11-6-10-2-1-5-24(17(10)14(21)7-11)18(26)29-9-16(25)23-15-4-3-12(8-13(15)20)30(22,27)28/h3-4,6-8H,1-2,5,9H2,(H,23,25)(H2,22,27,28)
InChIKeySZLMFNKKFJUHKQ-UHFFFAOYSA-N
XLogP4.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.84
LogP ≤ 54.54
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] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The IUPAC name of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate (CID 23634387) is S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate.
What is the SMILES notation for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The canonical SMILES for S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate is NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1.
What is the InChIKey of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
The InChIKey is SZLMFNKKFJUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O4S2/c19-11-6-10-2-1-5-24(17(10)14(21)7-11)18(26)29-9-16(25)23-15-4-3-12(8-13(15)20)30(22,27)28/h3-4,6-8H,1-2,5,9H2,(H,23,25)(H2,22,27,28).
What are the key properties of S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate?
S-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate has a molecular weight of 508.84 g/mol, XLogP of 4.54, 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] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate is sourced from PubChem (CID 23634387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).