2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid

C19H21NO5S — CID 119198774

IUPAC2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H21NO5S/c1-14(2)20(12-18(21)22)19(23)16-8-6-7-15(11-16)13-26(24,25)17-9-4-3-5-10-17/h3-11,14H,12-13H2,1-2H3,(H,21,22)
InChIKeyOHLTWWHHLKEYET-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.60
Rot. Bonds7

About 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid

2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid (PubChem CID 119198774) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
PubChem CID119198774
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H21NO5S/c1-14(2)20(12-18(21)22)19(23)16-8-6-7-15(11-16)13-26(24,25)17-9-4-3-5-10-17/h3-11,14H,12-13H2,1-2H3,(H,21,22)
InChIKeyOHLTWWHHLKEYET-UHFFFAOYSA-N
XLogP2.60
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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]-(2-methylpropyl)amino]acetic acid
CID 119193442
2-[[3-(benzylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198279
2-[[3-[[benzyl(methyl)amino]methyl]benzoyl]-propan-2-ylamino]acetic acid
CID 120580855
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200849
3-(benzenesulfonylmethyl)-N-(2-hydroxypropyl)benzamide
CID 78887849
3-(benzenesulfonylmethyl)-N-(2-hydroxyethyl)-N-(2-phenylethyl)benzamide
CID 86943575
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
[3-(benzenesulfonylmethyl)phenyl]-(2-propan-2-ylimino-1-pyridinyl)methanone
CID 47046962
3-(benzenesulfonylmethyl)-N-(1,2-diphenylethyl)benzamide
CID 55773574
3-(benzenesulfonylmethyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]benzamide
CID 55777894

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid (CID 119198774) is 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid?
The InChIKey is OHLTWWHHLKEYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14(2)20(12-18(21)22)19(23)16-8-6-7-15(11-16)13-26(24,25)17-9-4-3-5-10-17/h3-11,14H,12-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid?
2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid has a molecular weight of 375.45 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).