2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid

C11H13FN2O6S — CID 61008941

IUPAC2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H13FN2O6S/c1-2-5-13(7-11(15)16)21(19,20)10-6-8(14(17)18)3-4-9(10)12/h3-4,6H,2,5,7H2,1H3,(H,15,16)
InChIKeyPSQLAAYBDIWQNN-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.22
Rot. Bonds7

About 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid

2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid (PubChem CID 61008941) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
PubChem CID61008941
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H13FN2O6S/c1-2-5-13(7-11(15)16)21(19,20)10-6-8(14(17)18)3-4-9(10)12/h3-4,6H,2,5,7H2,1H3,(H,15,16)
InChIKeyPSQLAAYBDIWQNN-UHFFFAOYSA-N
XLogP1.22
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
2-[(4-chloro-2-methoxyphenyl)sulfonyl-propylamino]acetic acid
CID 61007535
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
(2-fluoro-5-nitrophenyl)methyl-methylcarbamic acid
CID 122652855

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid (CID 61008941) is 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid?
The InChIKey is PSQLAAYBDIWQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-2-5-13(7-11(15)16)21(19,20)10-6-8(14(17)18)3-4-9(10)12/h3-4,6H,2,5,7H2,1H3,(H,15,16).
What are the key properties of 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid?
2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid has a molecular weight of 320.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-nitrophenyl)sulfonyl-propylamino]acetic acid is sourced from PubChem (CID 61008941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).