4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine

C21H25N3O5S — CID 60526957

IUPAC4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
SMILESCc1cccc(C2CCCN2c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O5S/c1-16-4-2-5-17(14-16)19-6-3-9-23(19)20-8-7-18(24(25)26)15-21(20)30(27,28)22-10-12-29-13-11-22/h2,4-5,7-8,14-15,19H,3,6,9-13H2,1H3
InChIKeyDUTZKZRVWHDXHB-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.27
Rot. Bonds5

About 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine

4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine (PubChem CID 60526957) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
PubChem CID60526957
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
SMILESCc1cccc(C2CCCN2c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O5S/c1-16-4-2-5-17(14-16)19-6-3-9-23(19)20-8-7-18(24(25)26)15-21(20)30(27,28)22-10-12-29-13-11-22/h2,4-5,7-8,14-15,19H,3,6,9-13H2,1H3
InChIKeyDUTZKZRVWHDXHB-UHFFFAOYSA-N
XLogP3.27
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine (CID 60526957) is 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine is Cc1cccc(C2CCCN2c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
The InChIKey is DUTZKZRVWHDXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-16-4-2-5-17(14-16)19-6-3-9-23(19)20-8-7-18(24(25)26)15-21(20)30(27,28)22-10-12-29-13-11-22/h2,4-5,7-8,14-15,19H,3,6,9-13H2,1H3.
What are the key properties of 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine?
4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine has a molecular weight of 431.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 60526957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).