2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide

C24H21Cl2FN2O4S — CID 155781806

IUPAC2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCC1(c2cc(F)cc(Oc3c(Cl)ccc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)c3Cl)c2)CC1
InChIInChI=1S/C24H21Cl2FN2O4S/c1-24(8-9-24)15-10-16(27)12-17(11-15)33-22-20(25)7-6-19(21(22)26)23(30)29-13-14-2-4-18(5-3-14)34(28,31)32/h2-7,10-12H,8-9,13H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeyKLZUZSMBCDSAKG-UHFFFAOYSA-N
MW523.41 g/mol
LogP5.55
Rot. Bonds7

About 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide

2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide (PubChem CID 155781806) has the molecular formula C24H21Cl2FN2O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide
PubChem CID155781806
Molecular FormulaC24H21Cl2FN2O4S
Molecular Weight523.41 g/mol
Exact Mass522.06
IUPAC Name2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide
SMILESCC1(c2cc(F)cc(Oc3c(Cl)ccc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)c3Cl)c2)CC1
InChIInChI=1S/C24H21Cl2FN2O4S/c1-24(8-9-24)15-10-16(27)12-17(11-15)33-22-20(25)7-6-19(21(22)26)23(30)29-13-14-2-4-18(5-3-14)34(28,31)32/h2-7,10-12H,8-9,13H2,1H3,(H,29,30)(H2,28,31,32)
InChIKeyKLZUZSMBCDSAKG-UHFFFAOYSA-N
XLogP5.55
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide?
The IUPAC name of 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide (CID 155781806) is 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide?
The canonical SMILES for 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide is CC1(c2cc(F)cc(Oc3c(Cl)ccc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)c3Cl)c2)CC1.
What is the InChIKey of 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide?
The InChIKey is KLZUZSMBCDSAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O4S/c1-24(8-9-24)15-10-16(27)12-17(11-15)33-22-20(25)7-6-19(21(22)26)23(30)29-13-14-2-4-18(5-3-14)34(28,31)32/h2-7,10-12H,8-9,13H2,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide?
2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide has a molecular weight of 523.41 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[3-fluoro-5-(1-methylcyclopropyl)phenoxy]-N-[(4-sulfamoylphenyl)methyl]benzamide is sourced from PubChem (CID 155781806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).