3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid

C23H23NO5S — CID 2386022

IUPAC3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-29-21-13-12-20(23(25)26)16-22(21)30(27,28)24(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,26)
InChIKeyHSQBDHJDOYWBQV-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.83
Rot. Bonds9

About 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid

3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid (PubChem CID 2386022) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid
PubChem CID2386022
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H23NO5S/c1-29-21-13-12-20(23(25)26)16-22(21)30(27,28)24(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,26)
InChIKeyHSQBDHJDOYWBQV-UHFFFAOYSA-N
XLogP3.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methoxy-3-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2385964
3-(Dimethylsulfamoyl)-4-methoxybenzoic acid
CID 2492687
4-Methoxy-3-[(4-piperidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 2386064
4-(N-benzyl-N-(4-methoxybenzyl)sulfamoyl)benzoic acid
CID 3170441
4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoic acid
CID 6462652
3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid
CID 757123
4-Methoxy-3-(morpholine-4-sulfonyl)benzoic acid
CID 767913
4-Methoxy-3-[(2-phenylphenyl)sulfamoyl]benzoic acid
CID 2444051
(2-Fluorophenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596367
4-Methoxy-3-[[2-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfamoyl]benzoic acid
CID 4848457
3-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71453571
3-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71458927

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid (CID 2386022) is 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid?
The InChIKey is HSQBDHJDOYWBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-29-21-13-12-20(23(25)26)16-22(21)30(27,28)24(17-19-10-6-3-7-11-19)15-14-18-8-4-2-5-9-18/h2-13,16H,14-15,17H2,1H3,(H,25,26).
What are the key properties of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid?
3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid has a molecular weight of 425.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-phenylethyl)sulfamoyl]-4-methoxybenzoic acid is sourced from PubChem (CID 2386022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).