3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid

C23H21ClN2O6S — CID 118738188

IUPAC3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C23H21ClN2O6S/c1-32-20-11-10-17(24)14-21(20)33(30,31)26-19-13-16(8-7-15(19)9-12-22(27)28)23(29)25-18-5-3-2-4-6-18/h2-8,10-11,13-14,26H,9,12H2,1H3,(H,25,29)(H,27,28)
InChIKeyYQALJFRJODOYIE-UHFFFAOYSA-N
MW488.95 g/mol
LogP4.42
Rot. Bonds9

About 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid

3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid (PubChem CID 118738188) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid
PubChem CID118738188
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Name3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C23H21ClN2O6S/c1-32-20-11-10-17(24)14-21(20)33(30,31)26-19-13-16(8-7-15(19)9-12-22(27)28)23(29)25-18-5-3-2-4-6-18/h2-8,10-11,13-14,26H,9,12H2,1H3,(H,25,29)(H,27,28)
InChIKeyYQALJFRJODOYIE-UHFFFAOYSA-N
XLogP4.42
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid (CID 118738188) is 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid is COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)Nc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid?
The InChIKey is YQALJFRJODOYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-32-20-11-10-17(24)14-21(20)33(30,31)26-19-13-16(8-7-15(19)9-12-22(27)28)23(29)25-18-5-3-2-4-6-18/h2-8,10-11,13-14,26H,9,12H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid?
3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid has a molecular weight of 488.95 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-(phenylcarbamoyl)phenyl]propanoic acid is sourced from PubChem (CID 118738188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).