2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid

C19H21NO5S — CID 119200849

IUPAC2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C19H21NO5S/c1-19(2,18(22)23)20(3)17(21)15-9-7-8-14(12-15)13-26(24,25)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyZCSDAVXAZLZEBO-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.60
Rot. Bonds6

About 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid

2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200849) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200849
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(C)(C)C(=O)O
InChIInChI=1S/C19H21NO5S/c1-19(2,18(22)23)20(3)17(21)15-9-7-8-14(12-15)13-26(24,25)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyZCSDAVXAZLZEBO-UHFFFAOYSA-N
XLogP2.60
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198774
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119193442
3-(benzenesulfonylmethyl)-N-(2-hydroxyethyl)-N-(2-phenylethyl)benzamide
CID 86943575
3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide
CID 55777894
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
3-(benzenesulfonylmethyl)-N-(2-hydroxypropyl)benzamide
CID 78887849
2-methyl-2-[methyl-[3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]propanoic acid
CID 119200789
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-3-(benzenesulfonylmethyl)-N-methylbenzamide
CID 56566627
3-(benzenesulfonylmethyl)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 55786930
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
3-(benzenesulfonylmethyl)-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 55776645

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid (CID 119200849) is 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is ZCSDAVXAZLZEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-19(2,18(22)23)20(3)17(21)15-9-7-8-14(12-15)13-26(24,25)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid?
2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).