2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid

C12H14N2O6S — CID 62695957

IUPAC2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6S/c1-7-2-5-9(6-10(7)14(17)18)21(19,20)13-11(12(15)16)8-3-4-8/h2,5-6,8,11,13H,3-4H2,1H3,(H,15,16)
InChIKeyUBOQTTVOQZVODO-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.04
Rot. Bonds6

About 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid

2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid (PubChem CID 62695957) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
PubChem CID62695957
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6S/c1-7-2-5-9(6-10(7)14(17)18)21(19,20)13-11(12(15)16)8-3-4-8/h2,5-6,8,11,13H,3-4H2,1H3,(H,15,16)
InChIKeyUBOQTTVOQZVODO-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-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
CID 61244982
2-[(4-acetylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695392
4-methyl-3-nitro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7322854
2-cyclopropyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]acetic acid
CID 62695582
2-[(5-chloro-2-methylphenyl)sulfonylamino]-2-cyclopropylacetic acid
CID 62695961
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396
4-amino-N-(1-cyclopropylethyl)-3-nitrobenzenesulfonamide
CID 43533666
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-[(4-nitrophenyl)sulfonylamino]acetic acid
CID 134837048

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid (CID 62695957) is 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid?
The InChIKey is UBOQTTVOQZVODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7-2-5-9(6-10(7)14(17)18)21(19,20)13-11(12(15)16)8-3-4-8/h2,5-6,8,11,13H,3-4H2,1H3,(H,15,16).
What are the key properties of 2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid?
2-cyclopropyl-2-[(4-methyl-3-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-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 62695957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).