4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid

C12H15FN2O4S — CID 115986021

IUPAC4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
SMILESCSCC(C)N(C)c1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O4S/c1-7(6-20-3)14(2)11-4-8(12(16)17)10(15(18)19)5-9(11)13/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyOOTGYWKZASCIAQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.62
Rot. Bonds6

About 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid

4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid (PubChem CID 115986021) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
PubChem CID115986021
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
SMILESCSCC(C)N(C)c1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O4S/c1-7(6-20-3)14(2)11-4-8(12(16)17)10(15(18)19)5-9(11)13/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyOOTGYWKZASCIAQ-UHFFFAOYSA-N
XLogP2.62
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.62
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

4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
CID 79683123
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid (CID 115986021) is 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid is CSCC(C)N(C)c1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid?
The InChIKey is OOTGYWKZASCIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-7(6-20-3)14(2)11-4-8(12(16)17)10(15(18)19)5-9(11)13/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid?
4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 115986021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).