2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid

C24H23NO5S — CID 157207538

IUPAC2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid
SMILESCN(Cc1cccc(CC(=O)c2ccccc2C(=O)O)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H23NO5S/c1-25(31(29,30)17-18-8-3-2-4-9-18)16-20-11-7-10-19(14-20)15-23(26)21-12-5-6-13-22(21)24(27)28/h2-14H,15-17H2,1H3,(H,27,28)
InChIKeyCNROKQMAGUNEEH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.77
Rot. Bonds9

About 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid

2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid (PubChem CID 157207538) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid
PubChem CID157207538
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid
SMILESCN(Cc1cccc(CC(=O)c2ccccc2C(=O)O)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H23NO5S/c1-25(31(29,30)17-18-8-3-2-4-9-18)16-20-11-7-10-19(14-20)15-23(26)21-12-5-6-13-22(21)24(27)28/h2-14H,15-17H2,1H3,(H,27,28)
InChIKeyCNROKQMAGUNEEH-UHFFFAOYSA-N
XLogP3.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498
2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid
CID 161422879
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
N-methyl-1-phenyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]methanesulfonamide
CID 33039061
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
N-benzyl-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 55531353
2-[(3-hydroxyphenyl)methyl-methylcarbamoyl]benzoic acid
CID 60951116
2-[2-(3-acetyl-4-fluorophenyl)acetyl]benzoic acid
CID 157251929
4-[[methyl(thiophen-3-ylmethyl)sulfamoyl]methyl]benzoic acid
CID 43528166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid?
The IUPAC name of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid (CID 157207538) is 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid is CN(Cc1cccc(CC(=O)c2ccccc2C(=O)O)c1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid?
The InChIKey is CNROKQMAGUNEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-25(31(29,30)17-18-8-3-2-4-9-18)16-20-11-7-10-19(14-20)15-23(26)21-12-5-6-13-22(21)24(27)28/h2-14H,15-17H2,1H3,(H,27,28).
What are the key properties of 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid?
2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid has a molecular weight of 437.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid is sourced from PubChem (CID 157207538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).