(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine

C19H22N2O6S — CID 9279296

IUPAC(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O6S/c1-14-6-5-11-20(13-14)28(24,25)15-9-10-17(16(12-15)21(22)23)27-19-8-4-3-7-18(19)26-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1
InChIKeyBNYCQRFOWDYIRY-AWEZNQCLSA-N
MW406.46 g/mol
LogP3.82
Rot. Bonds6

About (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine

(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine (PubChem CID 9279296) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
PubChem CID9279296
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
SMILESCOc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O6S/c1-14-6-5-11-20(13-14)28(24,25)15-9-10-17(16(12-15)21(22)23)27-19-8-4-3-7-18(19)26-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1
InChIKeyBNYCQRFOWDYIRY-AWEZNQCLSA-N
XLogP3.82
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.82
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

(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
(3S)-1-[4-(3,4-difluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9195993
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
2-[4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]phenyl]acetonitrile
CID 9108698
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
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
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine (CID 9279296) is (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine is COc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
The InChIKey is BNYCQRFOWDYIRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-14-6-5-11-20(13-14)28(24,25)15-9-10-17(16(12-15)21(22)23)27-19-8-4-3-7-18(19)26-2/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine?
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine has a molecular weight of 406.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine is sourced from PubChem (CID 9279296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).