2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid

C22H22ClNO4S — CID 71711385

IUPAC2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H22ClNO4S/c1-13(2)24-29(27,28)19-8-5-15(6-9-19)22-14(3)17(11-21(25)26)10-16-4-7-18(23)12-20(16)22/h4-10,12-13,24H,11H2,1-3H3,(H,25,26)
InChIKeyWGYSHYNPQBVCRE-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.78
Rot. Bonds6

About 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid

2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid (PubChem CID 71711385) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
PubChem CID71711385
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid
SMILESCc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C22H22ClNO4S/c1-13(2)24-29(27,28)19-8-5-15(6-9-19)22-14(3)17(11-21(25)26)10-16-4-7-18(23)12-20(16)22/h4-10,12-13,24H,11H2,1-3H3,(H,25,26)
InChIKeyWGYSHYNPQBVCRE-UHFFFAOYSA-N
XLogP4.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Terutroban
CID 9938840
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 19003226
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-propyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278444
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278453
3-[2-Benzyl-6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44266196
3-[6-[(4-Chlorophenyl)sulfonylamino]-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278058
3-[3-Benzyl-6-[(4-chlorophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278066
3-[6-[(4-Chlorophenyl)sulfonylamino]-2-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44278443
3-[6-[(4-chlorophenyl)sulfonylamino]-2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic Acid
CID 9888948
3-[6-[(4-Chlorophenyl)sulfonylamino]-2,3-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 15291960
3-[6-[(4-Chlorophenyl)sulfonylamino]-3-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 44277650
{6-Chloro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71680626

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid (CID 71711385) is 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid is Cc1c(CC(=O)O)cc2ccc(Cl)cc2c1-c1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
The InChIKey is WGYSHYNPQBVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-13(2)24-29(27,28)19-8-5-15(6-9-19)22-14(3)17(11-21(25)26)10-16-4-7-18(23)12-20(16)22/h4-10,12-13,24H,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid?
2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid has a molecular weight of 431.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-methyl-4-[4-(propan-2-ylsulfamoyl)phenyl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 71711385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).