(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine

C18H19FN2O5S — CID 9213335

IUPAC(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H19FN2O5S/c1-13-3-2-10-20(12-13)27(24,25)16-8-9-18(17(11-16)21(22)23)26-15-6-4-14(19)5-7-15/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1
InChIKeyFBWKIYCIAUIRIA-ZDUSSCGKSA-N
MW394.42 g/mol
LogP3.95
Rot. Bonds5

About (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine

(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine (PubChem CID 9213335) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
PubChem CID9213335
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H19FN2O5S/c1-13-3-2-10-20(12-13)27(24,25)16-8-9-18(17(11-16)21(22)23)26-15-6-4-14(19)5-7-15/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1
InChIKeyFBWKIYCIAUIRIA-ZDUSSCGKSA-N
XLogP3.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
CID 9108698
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
1-[4-(3-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9279486
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
N-methoxy-N-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 42909440
1-[4-(2-fluorophenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperidine
CID 9212946
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine (CID 9213335) is (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine is C[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The InChIKey is FBWKIYCIAUIRIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-13-3-2-10-20(12-13)27(24,25)16-8-9-18(17(11-16)21(22)23)26-15-6-4-14(19)5-7-15/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine has a molecular weight of 394.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 9213335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).