3-[(4-nitrophenyl)sulfamoylamino]propanoic acid

C9H11N3O6S — CID 14363958

IUPAC3-[(4-nitrophenyl)sulfamoylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O6S/c13-9(14)5-6-10-19(17,18)11-7-1-3-8(4-2-7)12(15)16/h1-4,10-11H,5-6H2,(H,13,14)
InChIKeyAOELOHXQTVAOHR-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.32
Rot. Bonds7

About 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid

3-[(4-nitrophenyl)sulfamoylamino]propanoic acid (PubChem CID 14363958) has the molecular formula C9H11N3O6S and a molecular weight of 289.27 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfamoylamino]propanoic acid
PubChem CID14363958
Molecular FormulaC9H11N3O6S
Molecular Weight289.27 g/mol
Exact Mass289.04
IUPAC Name3-[(4-nitrophenyl)sulfamoylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O6S/c13-9(14)5-6-10-19(17,18)11-7-1-3-8(4-2-7)12(15)16/h1-4,10-11H,5-6H2,(H,13,14)
InChIKeyAOELOHXQTVAOHR-UHFFFAOYSA-N
XLogP0.32
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.32
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-(2-chloroethylsulfamoyl)-4-nitroaniline
CID 15330055
5-(4-nitroanilino)pentanoic acid
CID 28972234
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
3-[(4-nitrophenyl)sulfonylamino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 17192958
(4S)-5-amino-4-(4-nitroanilino)-5-oxopentanoic acid
CID 76851981

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid?
The IUPAC name of 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid (CID 14363958) is 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid?
The canonical SMILES for 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid is O=C(O)CCNS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid?
The InChIKey is AOELOHXQTVAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6S/c13-9(14)5-6-10-19(17,18)11-7-1-3-8(4-2-7)12(15)16/h1-4,10-11H,5-6H2,(H,13,14).
What are the key properties of 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid?
3-[(4-nitrophenyl)sulfamoylamino]propanoic acid has a molecular weight of 289.27 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfamoylamino]propanoic acid is sourced from PubChem (CID 14363958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).