2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid

C12H16N2O6S — CID 142678158

IUPAC2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid
SMILESCC(C)Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8(2)5-9-6-10(14(17)18)3-4-11(9)21(19,20)13-7-12(15)16/h3-4,6,8,13H,5,7H2,1-2H3,(H,15,16)
InChIKeyXCJBNVYPVFLMOG-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.16
Rot. Bonds7

About 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid

2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid (PubChem CID 142678158) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid
PubChem CID142678158
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid
SMILESCC(C)Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(=O)O
InChIInChI=1S/C12H16N2O6S/c1-8(2)5-9-6-10(14(17)18)3-4-11(9)21(19,20)13-7-12(15)16/h3-4,6,8,13H,5,7H2,1-2H3,(H,15,16)
InChIKeyXCJBNVYPVFLMOG-UHFFFAOYSA-N
XLogP1.16
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.16
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-[(2-iodo-4-nitrophenyl)sulfonylamino]acetate
CID 6976344
2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid
CID 110454051
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
4-[(2-fluoro-5-nitrophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537671
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid (CID 142678158) is 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid is CC(C)Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid?
The InChIKey is XCJBNVYPVFLMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8(2)5-9-6-10(14(17)18)3-4-11(9)21(19,20)13-7-12(15)16/h3-4,6,8,13H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid?
2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid has a molecular weight of 316.34 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 142678158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).