[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate

C27H31N3O6S — CID 5004659

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC
InChIInChI=1S/C27H31N3O6S/c1-3-8-23-21(4-2)26(22-11-5-6-12-24(22)29-23)27(32)36-18-25(31)28-19-9-7-10-20(17-19)37(33,34)30-13-15-35-16-14-30/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,28,31)
InChIKeyVFUQCVISNLTNOK-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.57
Rot. Bonds9

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (PubChem CID 5004659) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
PubChem CID5004659
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate
SMILESCCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC
InChIInChI=1S/C27H31N3O6S/c1-3-8-23-21(4-2)26(22-11-5-6-12-24(22)29-23)27(32)36-18-25(31)28-19-9-7-10-20(17-19)37(33,34)30-13-15-35-16-14-30/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,28,31)
InChIKeyVFUQCVISNLTNOK-UHFFFAOYSA-N
XLogP3.57
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate (CID 5004659) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
The InChIKey is VFUQCVISNLTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-3-8-23-21(4-2)26(22-11-5-6-12-24(22)29-23)27(32)36-18-25(31)28-19-9-7-10-20(17-19)37(33,34)30-13-15-35-16-14-30/h5-7,9-12,17H,3-4,8,13-16,18H2,1-2H3,(H,28,31).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-ethyl-2-propylquinoline-4-carboxylate is sourced from PubChem (CID 5004659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).