2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid

C13H18N2O5S — CID 119205518

IUPAC2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(CS(N)(=O)=O)c1
InChIInChI=1S/C13H18N2O5S/c1-2-6-15(8-12(16)17)13(18)11-5-3-4-10(7-11)9-21(14,19)20/h3-5,7H,2,6,8-9H2,1H3,(H,16,17)(H2,14,19,20)
InChIKeyLEIRPUSQMWVPPC-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.41
Rot. Bonds7

About 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid

2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid (PubChem CID 119205518) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid
PubChem CID119205518
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(CS(N)(=O)=O)c1
InChIInChI=1S/C13H18N2O5S/c1-2-6-15(8-12(16)17)13(18)11-5-3-4-10(7-11)9-21(14,19)20/h3-5,7H,2,6,8-9H2,1H3,(H,16,17)(H2,14,19,20)
InChIKeyLEIRPUSQMWVPPC-UHFFFAOYSA-N
XLogP0.41
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzoyl(propyl)amino]acetic acid
CID 61011930
2-[[3-(dimethylamino)benzoyl]-propylamino]acetic acid
CID 61012479
2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid
CID 61012373
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
CID 119205568
2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119193442
2-[ethyl-[3-(methylsulfanylmethyl)benzoyl]amino]acetic acid
CID 54901480
2-[ethyl-[3-(methoxymethyl)benzoyl]amino]acetic acid
CID 54901381
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425
2-[propyl-[3-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetic acid
CID 119205119
3-(chloromethyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 54916209
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[(3-bromo-5-methylbenzoyl)-propylamino]acetic acid
CID 104850711

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid (CID 119205518) is 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid is CCCN(CC(=O)O)C(=O)c1cccc(CS(N)(=O)=O)c1.
What is the InChIKey of 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid?
The InChIKey is LEIRPUSQMWVPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-6-15(8-12(16)17)13(18)11-5-3-4-10(7-11)9-21(14,19)20/h3-5,7H,2,6,8-9H2,1H3,(H,16,17)(H2,14,19,20).
What are the key properties of 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid?
2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid has a molecular weight of 314.36 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 119205518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).