4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide

C17H18FN3O5S — CID 133330409

IUPAC4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide
SMILESCC1CN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(c2ccc(F)cc2)O1
InChIInChI=1S/C17H18FN3O5S/c1-11-9-20(10-17(26-11)12-2-4-13(18)5-3-12)15-7-6-14(27(19,24)25)8-16(15)21(22)23/h2-8,11,17H,9-10H2,1H3,(H2,19,24,25)
InChIKeyYEXMHLYPDXGRHY-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.35
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide

4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide (PubChem CID 133330409) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide
PubChem CID133330409
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide
SMILESCC1CN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(c2ccc(F)cc2)O1
InChIInChI=1S/C17H18FN3O5S/c1-11-9-20(10-17(26-11)12-2-4-13(18)5-3-12)15-7-6-14(27(19,24)25)8-16(15)21(22)23/h2-8,11,17H,9-10H2,1H3,(H2,19,24,25)
InChIKeyYEXMHLYPDXGRHY-UHFFFAOYSA-N
XLogP2.35
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
3-(2-methyl-6-phenylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 133274565
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
2-(4-fluorophenyl)-6-methyl-4-(3-nitrophenyl)sulfonylmorpholine
CID 110369292
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide (CID 133330409) is 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide is CC1CN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC(c2ccc(F)cc2)O1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide?
The InChIKey is YEXMHLYPDXGRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-11-9-20(10-17(26-11)12-2-4-13(18)5-3-12)15-7-6-14(27(19,24)25)8-16(15)21(22)23/h2-8,11,17H,9-10H2,1H3,(H2,19,24,25).
What are the key properties of 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide?
4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133330409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).