2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid

C23H24ClNO4S — CID 71711381

IUPAC2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIInChI=1S/C23H24ClNO4S/c1-4-25(5-2)30(28,29)20-10-7-16(8-11-20)23-15(3)18(13-22(26)27)12-17-6-9-19(24)14-21(17)23/h6-12,14H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyQFJIHRMMKHYNOG-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.13
Rot. Bonds7

About 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid

2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 71711381) has the molecular formula C23H24ClNO4S and a molecular weight of 445.97 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
PubChem CID71711381
Molecular FormulaC23H24ClNO4S
Molecular Weight445.97 g/mol
Exact Mass445.11
IUPAC Name2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1
InChIInChI=1S/C23H24ClNO4S/c1-4-25(5-2)30(28,29)20-10-7-16(8-11-20)23-15(3)18(13-22(26)27)12-17-6-9-19(24)14-21(17)23/h6-12,14H,4-5,13H2,1-3H3,(H,26,27)
InChIKeyQFJIHRMMKHYNOG-UHFFFAOYSA-N
XLogP5.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid (CID 71711381) is 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid is CCN(CC)S(=O)(=O)c1ccc(-c2c(C)c(CC(=O)O)cc3ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is QFJIHRMMKHYNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S/c1-4-25(5-2)30(28,29)20-10-7-16(8-11-20)23-15(3)18(13-22(26)27)12-17-6-9-19(24)14-21(17)23/h6-12,14H,4-5,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid?
2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 445.97 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[4-(diethylsulfamoyl)phenyl]-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).