1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C16H14N2O6S — CID 110504585

IUPAC1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C16H14N2O6S/c19-15(20)16(10-12(16)11-6-2-1-3-7-11)17-25(23,24)14-9-5-4-8-13(14)18(21)22/h1-9,12,17H,10H2,(H,19,20)
InChIKeyDVGWFYNBWXIARP-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.88
Rot. Bonds6

About 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 110504585) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID110504585
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C16H14N2O6S/c19-15(20)16(10-12(16)11-6-2-1-3-7-11)17-25(23,24)14-9-5-4-8-13(14)18(21)22/h1-9,12,17H,10H2,(H,19,20)
InChIKeyDVGWFYNBWXIARP-UHFFFAOYSA-N
XLogP1.88
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.88
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-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692353
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 46882594
1-[(2-methoxy-5-methylphenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 84563243
benzyl 1-[(2-nitrophenyl)sulfonylamino]cyclopropane-1-carboxylate
CID 165125265
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-phenylphenyl)cyclopropane-1-carboxylic acid
CID 59692288
2-nitro-N-phenacylbenzenesulfonamide
CID 12517296
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
1-[(2-methyl-3-nitrophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 81164856
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 110504585) is 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1c1ccccc1.
What is the InChIKey of 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is DVGWFYNBWXIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c19-15(20)16(10-12(16)11-6-2-1-3-7-11)17-25(23,24)14-9-5-4-8-13(14)18(21)22/h1-9,12,17H,10H2,(H,19,20).
What are the key properties of 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 362.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 110504585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).