5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid

C27H31NO5S — CID 58248127

IUPAC5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid
SMILESCOc1cc(NS(=O)(=O)c2cccc(CCCC(CCc3ccccc3)C(=O)O)c2)ccc1C
InChIInChI=1S/C27H31NO5S/c1-20-14-17-24(19-26(20)33-2)28-34(31,32)25-13-7-11-22(18-25)10-6-12-23(27(29)30)16-15-21-8-4-3-5-9-21/h3-5,7-9,11,13-14,17-19,23,28H,6,10,12,15-16H2,1-2H3,(H,29,30)
InChIKeyLBHCZVUOPUMIKC-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.46
Rot. Bonds12

About 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid

5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid (PubChem CID 58248127) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid.

Molecular Properties

Compound Name5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid
PubChem CID58248127
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid
SMILESCOc1cc(NS(=O)(=O)c2cccc(CCCC(CCc3ccccc3)C(=O)O)c2)ccc1C
InChIInChI=1S/C27H31NO5S/c1-20-14-17-24(19-26(20)33-2)28-34(31,32)25-13-7-11-22(18-25)10-6-12-23(27(29)30)16-15-21-8-4-3-5-9-21/h3-5,7-9,11,13-14,17-19,23,28H,6,10,12,15-16H2,1-2H3,(H,29,30)
InChIKeyLBHCZVUOPUMIKC-UHFFFAOYSA-N
XLogP5.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid with MolForge

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Related Compounds

methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
CID 134260908
3,4,5-trimethoxy-N-(3-methoxy-4-methylphenyl)benzenesulfonamide
CID 18738997
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
2-[2-[4-(3-cyano-4-methoxyphenyl)phenyl]ethyl]-5-phenylpentanoic acid
CID 46244326
N-(3-methoxy-4-phenylmethoxyphenyl)benzenesulfonamide
CID 71390494
3-[(4-methoxyphenyl)sulfamoyl]-N-(2-phenylethyl)benzamide
CID 18108709
3-[(4-butylphenyl)sulfamoyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 27258622
ethyl 2-[2-[3-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]propylamino]-2-oxoethyl]sulfanyl-2-phenylacetate
CID 11952638
3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266
[2-[2-(3-methoxyphenyl)ethyl]-5-phenylpentanoyl] 2-[2-(3-hydroxyphenyl)ethyl]-5-phenylpentanoate
CID 90874976
2-[2-methyl-4-(phenylsulfamoyl)phenoxy]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 41032281

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid?
The IUPAC name of 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid (CID 58248127) is 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid.
What is the SMILES notation for 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid?
The canonical SMILES for 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid is COc1cc(NS(=O)(=O)c2cccc(CCCC(CCc3ccccc3)C(=O)O)c2)ccc1C.
What is the InChIKey of 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid?
The InChIKey is LBHCZVUOPUMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20-14-17-24(19-26(20)33-2)28-34(31,32)25-13-7-11-22(18-25)10-6-12-23(27(29)30)16-15-21-8-4-3-5-9-21/h3-5,7-9,11,13-14,17-19,23,28H,6,10,12,15-16H2,1-2H3,(H,29,30).
What are the key properties of 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid?
5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid has a molecular weight of 481.61 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3-methoxy-4-methylphenyl)sulfamoyl]phenyl]-2-(2-phenylethyl)pentanoic acid is sourced from PubChem (CID 58248127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).