N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine

C12H11FN2O4S2 — CID 133451202

IUPACN-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCc1ccc(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O4S2/c1-7-3-4-8(5-9(7)13)14-12-10(15(16)17)6-11(20-12)21(2,18)19/h3-6,14H,1-2H3
InChIKeyJEIQVZKZZBNIPP-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.25
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine

N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133451202) has the molecular formula C12H11FN2O4S2 and a molecular weight of 330.36 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133451202
Molecular FormulaC12H11FN2O4S2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC NameN-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCc1ccc(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O4S2/c1-7-3-4-8(5-9(7)13)14-12-10(15(16)17)6-11(20-12)21(2,18)19/h3-6,14H,1-2H3
InChIKeyJEIQVZKZZBNIPP-UHFFFAOYSA-N
XLogP3.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
1-ethyl-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrazol-4-amine
CID 75502353
N-cycloheptyl-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423964
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitrophenyl]aniline
CID 7963502
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
5-methylsulfonyl-3-nitro-N-[1-(4-phenylphenyl)ethyl]thiophen-2-amine
CID 133424163
1-[(4-chlorophenyl)methyl]-N-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidin-4-amine
CID 133440607
2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451137

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133451202) is N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine is Cc1ccc(Nc2sc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is JEIQVZKZZBNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S2/c1-7-3-4-8(5-9(7)13)14-12-10(15(16)17)6-11(20-12)21(2,18)19/h3-6,14H,1-2H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 330.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133451202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).