N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline

C₁₈H₂₁N₃O₅S — CID 133414078

About N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline

N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133414078) has the molecular formula C₁₈H₂₁N₃O₅S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

• Compound Name: N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
• PubChem CID: 133414078
• Molecular Formula: C₁₈H₂₁N₃O₅S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.12
• IUPAC Name: N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline
• SMILES: CC1CN(c2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc2)CCO1
• InChI: InChI=1S/C18H21N3O5S/c1-13-12-20(10-11-26-13)15-8-6-14(7-9-15)19-16-4-3-5-17(27(2,24)25)18(16)21(22)23/h3-9,13,19H,10-12H2,1-2H3
• InChIKey: RYOCJNYFCGHTAQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?

The IUPAC name of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline (CID 133414078) is N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline.

What is the SMILES notation for N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?

The canonical SMILES for N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline is CC1CN(c2ccc(Nc3cccc(S(C)(=O)=O)c3[N+](=O)[O-])cc2)CCO1.

What is the InChIKey of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?

The InChIKey is RYOCJNYFCGHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-12-20(10-11-26-13)15-8-6-14(7-9-15)19-16-4-3-5-17(27(2,24)25)18(16)21(22)23/h3-9,13,19H,10-12H2,1-2H3.

What are the key properties of N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline?

N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 391.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-methylmorpholin-4-yl)phenyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133414078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133414078 — identifiers, structure, computed properties (public domain)

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