1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid

C12H14N2O6S — CID 115450102

IUPAC1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C12H14N2O6S/c1-8-3-2-4-9(14(17)18)10(8)21(19,20)13-7-12(5-6-12)11(15)16/h2-4,13H,5-7H2,1H3,(H,15,16)
InChIKeyVBSZOKGUNBYZLS-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.05
Rot. Bonds6

About 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450102) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450102
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C12H14N2O6S/c1-8-3-2-4-9(14(17)18)10(8)21(19,20)13-7-12(5-6-12)11(15)16/h2-4,13H,5-7H2,1H3,(H,15,16)
InChIKeyVBSZOKGUNBYZLS-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
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

N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
CID 55904016
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
1-[[(2-methylphenyl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311040
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
CID 63888405
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid (CID 115450102) is 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is VBSZOKGUNBYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-8-3-2-4-9(14(17)18)10(8)21(19,20)13-7-12(5-6-12)11(15)16/h2-4,13H,5-7H2,1H3,(H,15,16).
What are the key properties of 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).