2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

C15H13IN2O6S — CID 50891180

IUPAC2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cccc(I)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13IN2O6S/c1-10(15(19)20)17(12-6-4-5-11(16)9-12)25(23,24)14-8-3-2-7-13(14)18(21)22/h2-10H,1H3,(H,19,20)
InChIKeyJICVQACVJKLJHI-UHFFFAOYSA-N
MW476.25 g/mol
LogP2.87
Rot. Bonds6

About 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid

2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (PubChem CID 50891180) has the molecular formula C15H13IN2O6S and a molecular weight of 476.25 g/mol. Its IUPAC name is 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
PubChem CID50891180
Molecular FormulaC15H13IN2O6S
Molecular Weight476.25 g/mol
Exact Mass475.95
IUPAC Name2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
SMILESCC(C(=O)O)N(c1cccc(I)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13IN2O6S/c1-10(15(19)20)17(12-6-4-5-11(16)9-12)25(23,24)14-8-3-2-7-13(14)18(21)22/h2-10H,1H3,(H,19,20)
InChIKeyJICVQACVJKLJHI-UHFFFAOYSA-N
XLogP2.87
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892498
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
(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
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The IUPAC name of 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid (CID 50891180) is 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The canonical SMILES for 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is CC(C(=O)O)N(c1cccc(I)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
The InChIKey is JICVQACVJKLJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O6S/c1-10(15(19)20)17(12-6-4-5-11(16)9-12)25(23,24)14-8-3-2-7-13(14)18(21)22/h2-10H,1H3,(H,19,20).
What are the key properties of 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid?
2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid has a molecular weight of 476.25 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid is sourced from PubChem (CID 50891180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).