1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid

C12H14N2O6S — CID 115450275

IUPAC1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H14N2O6S/c15-11(16)12(5-6-12)8-13-21(19,20)7-9-1-3-10(4-2-9)14(17)18/h1-4,13H,5-8H2,(H,15,16)
InChIKeyCFLLZWHLNIULSS-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.88
Rot. Bonds7

About 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115450275) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115450275
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H14N2O6S/c15-11(16)12(5-6-12)8-13-21(19,20)7-9-1-3-10(4-2-9)14(17)18/h1-4,13H,5-8H2,(H,15,16)
InChIKeyCFLLZWHLNIULSS-UHFFFAOYSA-N
XLogP0.88
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.88
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-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445386
1-[(benzylsulfonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445364
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
2,2-dichloro-N-[(4-nitrophenyl)methylsulfonyl]cyclopropane-1-carboxamide
CID 78895563
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
1-[[(2-methyl-6-nitrophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450102

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid (CID 115450275) is 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is CFLLZWHLNIULSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-11(16)12(5-6-12)8-13-21(19,20)7-9-1-3-10(4-2-9)14(17)18/h1-4,13H,5-8H2,(H,15,16).
What are the key properties of 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115450275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).