2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid

C11H13FN2O6S — CID 104699848

IUPAC2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
SMILESCS(=O)(=O)CCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O6S/c1-21(19,20)4-2-3-13-9-5-7(11(15)16)8(12)6-10(9)14(17)18/h5-6,13H,2-4H2,1H3,(H,15,16)
InChIKeyRHIHEFCFXVSVEP-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.28
Rot. Bonds7

About 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid

2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid (PubChem CID 104699848) has the molecular formula C11H13FN2O6S and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
PubChem CID104699848
Molecular FormulaC11H13FN2O6S
Molecular Weight320.30 g/mol
Exact Mass320.05
IUPAC Name2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
SMILESCS(=O)(=O)CCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O6S/c1-21(19,20)4-2-3-13-9-5-7(11(15)16)8(12)6-10(9)14(17)18/h5-6,13H,2-4H2,1H3,(H,15,16)
InChIKeyRHIHEFCFXVSVEP-UHFFFAOYSA-N
XLogP1.28
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
CID 62532304

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid (CID 104699848) is 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid is CS(=O)(=O)CCCNc1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid?
The InChIKey is RHIHEFCFXVSVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O6S/c1-21(19,20)4-2-3-13-9-5-7(11(15)16)8(12)6-10(9)14(17)18/h5-6,13H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid?
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 104699848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).