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

C21H23N3O5S — CID 26451905

IUPAC4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O5S/c25-24(26)21-16-19(30(27,28)23-12-14-29-15-13-23)6-7-20(21)22-10-8-18(9-11-22)17-4-2-1-3-5-17/h1-8,16H,9-15H2
InChIKeyDLDKOKRELBBCKX-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.91
Rot. Bonds5

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

4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine (PubChem CID 26451905) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
PubChem CID26451905
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H23N3O5S/c25-24(26)21-16-19(30(27,28)23-12-14-29-15-13-23)6-7-20(21)22-10-8-18(9-11-22)17-4-2-1-3-5-17/h1-8,16H,9-15H2
InChIKeyDLDKOKRELBBCKX-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': '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-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 133307345
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451906
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
N-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)benzenesulfonamide
CID 3881300
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
4-(3-nitro-4-phenylsulfanylphenyl)sulfonylmorpholine
CID 4811406
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine (CID 26451905) is 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 4-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
The InChIKey is DLDKOKRELBBCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-24(26)21-16-19(30(27,28)23-12-14-29-15-13-23)6-7-20(21)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-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine?
4-[3-nitro-4-(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-[3-nitro-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 26451905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).