[(2-nitrophenyl)sulfonylamino] butanoate

C10H12N2O6S — CID 135332624

IUPAC[(2-nitrophenyl)sulfonylamino] butanoate
SMILESCCCC(=O)ONS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O6S/c1-2-5-10(13)18-11-19(16,17)9-7-4-3-6-8(9)12(14)15/h3-4,6-7,11H,2,5H2,1H3
InChIKeyHXKKLOKRCCEXBO-UHFFFAOYSA-N
MW288.28 g/mol
LogP1.13
Rot. Bonds6

About [(2-nitrophenyl)sulfonylamino] butanoate

[(2-nitrophenyl)sulfonylamino] butanoate (PubChem CID 135332624) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is [(2-nitrophenyl)sulfonylamino] butanoate.

Molecular Properties

Compound Name[(2-nitrophenyl)sulfonylamino] butanoate
PubChem CID135332624
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name[(2-nitrophenyl)sulfonylamino] butanoate
SMILESCCCC(=O)ONS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O6S/c1-2-5-10(13)18-11-19(16,17)9-7-4-3-6-8(9)12(14)15/h3-4,6-7,11H,2,5H2,1H3
InChIKeyHXKKLOKRCCEXBO-UHFFFAOYSA-N
XLogP1.13
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(methoxymethoxy)-2-nitrobenzenesulfonamide
CID 46848970
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide
CID 11035145
heptyl 2-nitrobenzenesulfonate
CID 19702404
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880

Frequently Asked Questions

What is the IUPAC name of [(2-nitrophenyl)sulfonylamino] butanoate?
The IUPAC name of [(2-nitrophenyl)sulfonylamino] butanoate (CID 135332624) is [(2-nitrophenyl)sulfonylamino] butanoate.
What is the SMILES notation for [(2-nitrophenyl)sulfonylamino] butanoate?
The canonical SMILES for [(2-nitrophenyl)sulfonylamino] butanoate is CCCC(=O)ONS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2-nitrophenyl)sulfonylamino] butanoate?
The InChIKey is HXKKLOKRCCEXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-2-5-10(13)18-11-19(16,17)9-7-4-3-6-8(9)12(14)15/h3-4,6-7,11H,2,5H2,1H3.
What are the key properties of [(2-nitrophenyl)sulfonylamino] butanoate?
[(2-nitrophenyl)sulfonylamino] butanoate has a molecular weight of 288.28 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-nitrophenyl)sulfonylamino] butanoate is sourced from PubChem (CID 135332624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).