2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid

C12H14N2O6S — CID 62695587

IUPAC2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H14N2O6S/c1-7-3-2-4-9(14(17)18)11(7)21(19,20)13-10(12(15)16)8-5-6-8/h2-4,8,10,13H,5-6H2,1H3,(H,15,16)
InChIKeyAOUNKXRATKAZSW-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.04
Rot. Bonds6

About 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid

2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 62695587) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
PubChem CID62695587
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C12H14N2O6S/c1-7-3-2-4-9(14(17)18)11(7)21(19,20)13-10(12(15)16)8-5-6-8/h2-4,8,10,13H,5-6H2,1H3,(H,15,16)
InChIKeyAOUNKXRATKAZSW-UHFFFAOYSA-N
XLogP1.04
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
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

2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
CID 62695957
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid (CID 62695587) is 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is AOUNKXRATKAZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7-3-2-4-9(14(17)18)11(7)21(19,20)13-10(12(15)16)8-5-6-8/h2-4,8,10,13H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid?
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 62695587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).