[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone

C18H16F2N2O6S — CID 3595025

IUPAC[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C18H16F2N2O6S/c19-14-2-3-15(20)13(9-14)11-29(26,27)17-4-1-12(10-16(17)22(24)25)18(23)21-5-7-28-8-6-21/h1-4,9-10H,5-8,11H2
InChIKeyCHQOJJQBUSIBEL-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.32
Rot. Bonds5

About [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 3595025) has the molecular formula C18H16F2N2O6S and a molecular weight of 426.40 g/mol. Its IUPAC name is [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID3595025
Molecular FormulaC18H16F2N2O6S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Name[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C18H16F2N2O6S/c19-14-2-3-15(20)13(9-14)11-29(26,27)17-4-1-12(10-16(17)22(24)25)18(23)21-5-7-28-8-6-21/h1-4,9-10H,5-8,11H2
InChIKeyCHQOJJQBUSIBEL-UHFFFAOYSA-N
XLogP2.32
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.32
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

N-[3-(4-morpholinylcarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 2961129
1-{4-[(2,5-Difluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 3594855
1-{4-[(2-Fluorobenzyl)thio]-3-nitrobenzoyl}-4-methylpiperidine
CID 4050233
1-{4-[(3-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4059150
1-{4-[(4-Fluorophenyl)sulfonyl]-3-nitrobenzoyl}azepane
CID 4068204
1-{4-[(2-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}azepane
CID 4530608
1-{4-[(2-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4530610
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
(2-Oxo-2-piperidin-1-ylethyl) 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24687908
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24817909
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24979358
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24980144

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 3595025) is [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1ccc(S(=O)(=O)Cc2cc(F)ccc2F)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is CHQOJJQBUSIBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O6S/c19-14-2-3-15(20)13(9-14)11-29(26,27)17-4-1-12(10-16(17)22(24)25)18(23)21-5-7-28-8-6-21/h1-4,9-10H,5-8,11H2.
What are the key properties of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 426.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3595025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).