2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide

C30H23F2N3O4S — CID 90332266

IUPAC2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide
SMILESCc1cc(F)ccc1Oc1nc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1
InChIInChI=1S/C30H23F2N3O4S/c1-18-16-21(31)10-15-28(18)39-30-24(17-20-6-3-4-8-27(20)34-30)29(36)33-22-11-13-23(14-12-22)40(37,38)35-26-9-5-7-25(32)19(26)2/h3-17,35H,1-2H3,(H,33,36)
InChIKeyYTYZSNYCNXKJBU-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.98
Rot. Bonds7

About 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide

2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 90332266) has the molecular formula C30H23F2N3O4S and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide
PubChem CID90332266
Molecular FormulaC30H23F2N3O4S
Molecular Weight559.59 g/mol
Exact Mass559.14
IUPAC Name2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide
SMILESCc1cc(F)ccc1Oc1nc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1
InChIInChI=1S/C30H23F2N3O4S/c1-18-16-21(31)10-15-28(18)39-30-24(17-20-6-3-4-8-27(20)34-30)29(36)33-22-11-13-23(14-12-22)40(37,38)35-26-9-5-7-25(32)19(26)2/h3-17,35H,1-2H3,(H,33,36)
InChIKeyYTYZSNYCNXKJBU-UHFFFAOYSA-N
XLogP6.98
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide (CID 90332266) is 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide is Cc1cc(F)ccc1Oc1nc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(F)c2C)cc1.
What is the InChIKey of 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is YTYZSNYCNXKJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O4S/c1-18-16-21(31)10-15-28(18)39-30-24(17-20-6-3-4-8-27(20)34-30)29(36)33-22-11-13-23(14-12-22)40(37,38)35-26-9-5-7-25(32)19(26)2/h3-17,35H,1-2H3,(H,33,36).
What are the key properties of 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide?
2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenoxy)-N-[4-[(3-fluoro-2-methylphenyl)sulfamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 90332266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).