3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid

C19H21ClN2O5S — CID 4806611

IUPAC3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-12-9-14(19(23)24)10-18(13(12)2)28(25,26)21-16-11-15(20)3-4-17(16)22-5-7-27-8-6-22/h3-4,9-11,21H,5-8H2,1-2H3,(H,23,24)
InChIKeyRCVSFUKBQBPCAF-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.29
Rot. Bonds5

About 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 4806611) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID4806611
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1C
InChIInChI=1S/C19H21ClN2O5S/c1-12-9-14(19(23)24)10-18(13(12)2)28(25,26)21-16-11-15(20)3-4-17(16)22-5-7-27-8-6-22/h3-4,9-11,21H,5-8H2,1-2H3,(H,23,24)
InChIKeyRCVSFUKBQBPCAF-UHFFFAOYSA-N
XLogP3.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 4806611) is 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1C.
What is the InChIKey of 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is RCVSFUKBQBPCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-12-9-14(19(23)24)10-18(13(12)2)28(25,26)21-16-11-15(20)3-4-17(16)22-5-7-27-8-6-22/h3-4,9-11,21H,5-8H2,1-2H3,(H,23,24).
What are the key properties of 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 424.91 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 4806611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).