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

C18H16Cl3N3O5S — CID 24877591

IUPAC[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C18H16Cl3N3O5S/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)
InChIKeyHBDRPGIVGNPAHP-UHFFFAOYSA-N
MW492.77 g/mol
LogP3.82
Rot. Bonds4

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

[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 24877591) has the molecular formula C18H16Cl3N3O5S and a molecular weight of 492.77 g/mol. Its IUPAC name is [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID24877591
Molecular FormulaC18H16Cl3N3O5S
Molecular Weight492.77 g/mol
Exact Mass490.99
IUPAC Name[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIInChI=1S/C18H16Cl3N3O5S/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)
InChIKeyHBDRPGIVGNPAHP-UHFFFAOYSA-N
XLogP3.82
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.77
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate (CID 24877591) is [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HBDRPGIVGNPAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O5S/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 [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate?
[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 492.77 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 24877591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).