5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen

C23H23ClFNO5S — CID 159835447

IUPAC5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen
SMILESCc1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(Cl)c3)cc2)cc(C(=O)O)c1C.[H][H]
InChIInChI=1S/C23H21ClFNO5S.H2/c1-14-11-19(13-20(15(14)2)23(27)28)32(29,30)26-10-9-16-3-5-17(6-4-16)31-18-7-8-22(25)21(24)12-18;/h3-8,11-13,26H,9-10H2,1-2H3,(H,27,28);1H
InChIKeyNNZYOOQOPXUGNJ-UHFFFAOYSA-N
MW479.96 g/mol
LogP5.35
Rot. Bonds8

About 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen

5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen (PubChem CID 159835447) has the molecular formula C23H23ClFNO5S and a molecular weight of 479.96 g/mol. Its IUPAC name is 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen.

Molecular Properties

Compound Name5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen
PubChem CID159835447
Molecular FormulaC23H23ClFNO5S
Molecular Weight479.96 g/mol
Exact Mass479.10
IUPAC Name5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen
SMILESCc1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(Cl)c3)cc2)cc(C(=O)O)c1C.[H][H]
InChIInChI=1S/C23H21ClFNO5S.H2/c1-14-11-19(13-20(15(14)2)23(27)28)32(29,30)26-10-9-16-3-5-17(6-4-16)31-18-7-8-22(25)21(24)12-18;/h3-8,11-13,26H,9-10H2,1-2H3,(H,27,28);1H
InChIKeyNNZYOOQOPXUGNJ-UHFFFAOYSA-N
XLogP5.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[4-(4-fluoro-3-methylphenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoic acid
CID 11655168
5-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen
CID 161259001
methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate
CID 11959212
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
4-bromo-N-[2-(4-chlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 60640413
2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethanol
CID 71236598
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
N-(3-chloro-2-methylphenyl)-2-fluoro-5-(2-phenylethylsulfamoyl)benzamide
CID 15994437
2-chloro-4-(3-fluoro-4-methylphenoxy)benzoic acid
CID 107171000
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen?
The IUPAC name of 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen (CID 159835447) is 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen.
What is the SMILES notation for 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen?
The canonical SMILES for 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen is Cc1cc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(Cl)c3)cc2)cc(C(=O)O)c1C.[H][H].
What is the InChIKey of 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen?
The InChIKey is NNZYOOQOPXUGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO5S.H2/c1-14-11-19(13-20(15(14)2)23(27)28)32(29,30)26-10-9-16-3-5-17(6-4-16)31-18-7-8-22(25)21(24)12-18;/h3-8,11-13,26H,9-10H2,1-2H3,(H,27,28);1H.
What are the key properties of 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen?
5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen has a molecular weight of 479.96 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-chloro-4-fluorophenoxy)phenyl]ethylsulfamoyl]-2,3-dimethylbenzoic acid;molecular hydrogen is sourced from PubChem (CID 159835447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).