4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine

C19H22N2O6S — CID 7290604

IUPAC4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCCCc1ccccc1
InChIInChI=1S/C19H22N2O6S/c22-21(23)18-15-17(28(24,25)20-10-13-26-14-11-20)8-9-19(18)27-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2
InChIKeyAISQKDVLYFWVAN-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.63
Rot. Bonds8

About 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine

4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine (PubChem CID 7290604) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
PubChem CID7290604
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCCCc1ccccc1
InChIInChI=1S/C19H22N2O6S/c22-21(23)18-15-17(28(24,25)20-10-13-26-14-11-20)8-9-19(18)27-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2
InChIKeyAISQKDVLYFWVAN-UHFFFAOYSA-N
XLogP2.63
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
4-[4-(cyclohexylmethoxy)-3-nitrophenyl]sulfonylmorpholine
CID 7229733
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495
4-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 71905324
[4-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)phenyl]-phenylmethanone
CID 3419946
3-[3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propyl]-1H-benzimidazol-2-one
CID 16504525
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
4-[4-(3-iodophenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 71903877

Frequently Asked Questions

What is the IUPAC name of 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine (CID 7290604) is 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine is O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCCCc1ccccc1.
What is the InChIKey of 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine?
The InChIKey is AISQKDVLYFWVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c22-21(23)18-15-17(28(24,25)20-10-13-26-14-11-20)8-9-19(18)27-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,15H,4,7,10-14H2.
What are the key properties of 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine?
4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine has a molecular weight of 406.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-nitro-4-(3-phenylpropoxy)phenyl]sulfonylmorpholine is sourced from PubChem (CID 7290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).