ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide

C26H27F6N3O6S — CID 143330063

IUPACethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide
SMILESCC.Cc1cc(CS(N)(=O)=O)ccc1N(C)C(=O)c1c(C=O)c(OCC(F)(F)F)c2ncccc2c1OCC(F)(F)F
InChIInChI=1S/C24H21F6N3O6S.C2H6/c1-13-8-14(10-40(31,36)37)5-6-17(13)33(2)22(35)18-16(9-34)21(39-12-24(28,29)30)19-15(4-3-7-32-19)20(18)38-11-23(25,26)27;1-2/h3-9H,10-12H2,1-2H3,(H2,31,36,37);1-2H3
InChIKeyGLDNQZMJYHLMMT-UHFFFAOYSA-N
MW623.57 g/mol
LogP5.33
Rot. Bonds9

About ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide

ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide (PubChem CID 143330063) has the molecular formula C26H27F6N3O6S and a molecular weight of 623.57 g/mol. Its IUPAC name is ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound Nameethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide
PubChem CID143330063
Molecular FormulaC26H27F6N3O6S
Molecular Weight623.57 g/mol
Exact Mass623.15
IUPAC Nameethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide
SMILESCC.Cc1cc(CS(N)(=O)=O)ccc1N(C)C(=O)c1c(C=O)c(OCC(F)(F)F)c2ncccc2c1OCC(F)(F)F
InChIInChI=1S/C24H21F6N3O6S.C2H6/c1-13-8-14(10-40(31,36)37)5-6-17(13)33(2)22(35)18-16(9-34)21(39-12-24(28,29)30)19-15(4-3-7-32-19)20(18)38-11-23(25,26)27;1-2/h3-9H,10-12H2,1-2H3,(H2,31,36,37);1-2H3
InChIKeyGLDNQZMJYHLMMT-UHFFFAOYSA-N
XLogP5.33
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide?
The IUPAC name of ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide (CID 143330063) is ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide.
What is the SMILES notation for ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide?
The canonical SMILES for ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide is CC.Cc1cc(CS(N)(=O)=O)ccc1N(C)C(=O)c1c(C=O)c(OCC(F)(F)F)c2ncccc2c1OCC(F)(F)F.
What is the InChIKey of ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide?
The InChIKey is GLDNQZMJYHLMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O6S.C2H6/c1-13-8-14(10-40(31,36)37)5-6-17(13)33(2)22(35)18-16(9-34)21(39-12-24(28,29)30)19-15(4-3-7-32-19)20(18)38-11-23(25,26)27;1-2/h3-9H,10-12H2,1-2H3,(H2,31,36,37);1-2H3.
What are the key properties of ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide?
ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide has a molecular weight of 623.57 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-formyl-N-methyl-N-[2-methyl-4-(sulfamoylmethyl)phenyl]-5,8-bis(2,2,2-trifluoroethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 143330063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).