4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine

C21H23N3O5S — CID 26451906

IUPAC4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23N3O5S/c25-24(26)19-6-7-20(21(16-19)30(27,28)23-12-14-29-15-13-23)22-10-8-18(9-11-22)17-4-2-1-3-5-17/h1-8,16H,9-15H2
InChIKeyFGTVGPZXHJSXBL-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.91
Rot. Bonds5

About 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine

4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine (PubChem CID 26451906) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
PubChem CID26451906
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1ccc(N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23N3O5S/c25-24(26)19-6-7-20(21(16-19)30(27,28)23-12-14-29-15-13-23)22-10-8-18(9-11-22)17-4-2-1-3-5-17/h1-8,16H,9-15H2
InChIKeyFGTVGPZXHJSXBL-UHFFFAOYSA-N
XLogP2.91
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451905
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 55828668
4-[3-nitro-4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 133307345
4-[2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 24561483
4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 60526957
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
2-morpholin-4-ylsulfonyl-4-nitro-N-(3-phenylpropyl)aniline
CID 3135567
2-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzonitrile
CID 3677173
N-[(1R)-2-methyl-1-phenylpropyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 25386671

Frequently Asked Questions

What is the IUPAC name of 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine (CID 26451906) is 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine is O=[N+]([O-])c1ccc(N2CC=C(c3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The InChIKey is FGTVGPZXHJSXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-24(26)19-6-7-20(21(16-19)30(27,28)23-12-14-29-15-13-23)22-10-8-18(9-11-22)17-4-2-1-3-5-17/h1-8,16H,9-15H2.
What are the key properties of 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine has a molecular weight of 429.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 26451906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).