1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid

C12H14N2O6S — CID 81164856

IUPAC1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H14N2O6S/c1-8-9(14(17)18)4-2-5-10(8)21(19,20)13-12(11(15)16)6-3-7-12/h2,4-5,13H,3,6-7H2,1H3,(H,15,16)
InChIKeyHLGUJDNSQFXTCV-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.19
Rot. Bonds5

About 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid

1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid (PubChem CID 81164856) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
PubChem CID81164856
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C12H14N2O6S/c1-8-9(14(17)18)4-2-5-10(8)21(19,20)13-12(11(15)16)6-3-7-12/h2,4-5,13H,3,6-7H2,1H3,(H,15,16)
InChIKeyHLGUJDNSQFXTCV-UHFFFAOYSA-N
XLogP1.19
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.19
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

1-[(2-methyl-3-nitrophenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 107810989
1-(naphthalen-1-ylsulfonylamino)cyclobutane-1-carboxylic acid
CID 114795458
4-[(3-fluoro-2-methylphenyl)sulfonylamino]oxane-4-carboxylic acid
CID 167793627
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
1-[(2-bromo-4-methylphenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164226
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
1-[(4-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 60728998
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid (CID 81164856) is 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is HLGUJDNSQFXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-8-9(14(17)18)4-2-5-10(8)21(19,20)13-12(11(15)16)6-3-7-12/h2,4-5,13H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid?
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).