2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid

C14H10F2N2O6S — CID 100528892

IUPAC2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESO=C(O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10F2N2O6S/c15-12-6-3-10(7-13(12)16)17(8-14(19)20)25(23,24)11-4-1-9(2-5-11)18(21)22/h1-7H,8H2,(H,19,20)
InChIKeyZDCCDUZNJBFTCD-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.15
Rot. Bonds6

About 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid

2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100528892) has the molecular formula C14H10F2N2O6S and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100528892
Molecular FormulaC14H10F2N2O6S
Molecular Weight372.31 g/mol
Exact Mass372.02
IUPAC Name2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESO=C(O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10F2N2O6S/c15-12-6-3-10(7-13(12)16)17(8-14(19)20)25(23,24)11-4-1-9(2-5-11)18(21)22/h1-7H,8H2,(H,19,20)
InChIKeyZDCCDUZNJBFTCD-UHFFFAOYSA-N
XLogP2.15
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 2930433
2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonyl-4-fluoroanilino)acetic acid
CID 100513350
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid (CID 100528892) is 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid is O=C(O)CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is ZDCCDUZNJBFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O6S/c15-12-6-3-10(7-13(12)16)17(8-14(19)20)25(23,24)11-4-1-9(2-5-11)18(21)22/h1-7H,8H2,(H,19,20).
What are the key properties of 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 372.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100528892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).