4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid

C22H21NO5S — CID 90733848

IUPAC4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
SMILESO=C(O)c1ccc(C(CCNS(=O)(=O)c2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c24-22(25)18-13-11-17(12-14-18)21(28-19-7-3-1-4-8-19)15-16-23-29(26,27)20-9-5-2-6-10-20/h1-14,21,23H,15-16H2,(H,24,25)
InChIKeyUYRMRXAVUNQGNA-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.87
Rot. Bonds9

About 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid

4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid (PubChem CID 90733848) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
PubChem CID90733848
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
SMILESO=C(O)c1ccc(C(CCNS(=O)(=O)c2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C22H21NO5S/c24-22(25)18-13-11-17(12-14-18)21(28-19-7-3-1-4-8-19)15-16-23-29(26,27)20-9-5-2-6-10-20/h1-14,21,23H,15-16H2,(H,24,25)
InChIKeyUYRMRXAVUNQGNA-UHFFFAOYSA-N
XLogP3.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
CID 25139967
4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
3-(benzenesulfonamido)-2-phenoxypropanoic acid
CID 21178348
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
N-[2-(benzenesulfonamido)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108572799
(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
CID 131850599
4-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588284
4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
CID 110721138
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
4-methyl-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]benzenesulfonamide
CID 3729209
4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708185
2-(benzenesulfonamido)ethylsulfinyl 2-phenoxybutanoate
CID 67586390

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid?
The IUPAC name of 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid (CID 90733848) is 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid.
What is the SMILES notation for 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid?
The canonical SMILES for 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid is O=C(O)c1ccc(C(CCNS(=O)(=O)c2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid?
The InChIKey is UYRMRXAVUNQGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c24-22(25)18-13-11-17(12-14-18)21(28-19-7-3-1-4-8-19)15-16-23-29(26,27)20-9-5-2-6-10-20/h1-14,21,23H,15-16H2,(H,24,25).
What are the key properties of 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid?
4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid is sourced from PubChem (CID 90733848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).