1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine

C19H22FN3O4S — CID 133414052

IUPAC1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
SMILESCc1cc(F)ccc1N1CCCC(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H22FN3O4S/c1-13-11-14(20)8-9-17(13)22-10-4-5-15(12-22)21-16-6-3-7-18(28(2,26)27)19(16)23(24)25/h3,6-9,11,15,21H,4-5,10,12H2,1-2H3
InChIKeyMWAMMHBUDWQVBS-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.53
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine

1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine (PubChem CID 133414052) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
PubChem CID133414052
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
SMILESCc1cc(F)ccc1N1CCCC(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1
InChIInChI=1S/C19H22FN3O4S/c1-13-11-14(20)8-9-17(13)22-10-4-5-15(12-22)21-16-6-3-7-18(28(2,26)27)19(16)23(24)25/h3,6-9,11,15,21H,4-5,10,12H2,1-2H3
InChIKeyMWAMMHBUDWQVBS-UHFFFAOYSA-N
XLogP3.53
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine (CID 133414052) is 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine is Cc1cc(F)ccc1N1CCCC(Nc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine?
The InChIKey is MWAMMHBUDWQVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-13-11-14(20)8-9-17(13)22-10-4-5-15(12-22)21-16-6-3-7-18(28(2,26)27)19(16)23(24)25/h3,6-9,11,15,21H,4-5,10,12H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine?
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine has a molecular weight of 407.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 133414052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).