(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine

C14H20N2O5S — CID 39618064

IUPAC(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C14H20N2O5S/c1-10-6-11(2)9-15(8-10)22(19,20)14-5-4-12(16(17)18)7-13(14)21-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyMGAGTEMMBPWZLX-GHMZBOCLSA-N
MW328.39 g/mol
LogP2.27
Rot. Bonds4

About (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine

(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine (PubChem CID 39618064) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
PubChem CID39618064
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C14H20N2O5S/c1-10-6-11(2)9-15(8-10)22(19,20)14-5-4-12(16(17)18)7-13(14)21-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyMGAGTEMMBPWZLX-GHMZBOCLSA-N
XLogP2.27
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.27
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

1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperazine;hydrochloride
CID 119980430
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-[4-(2-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39617924
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 3635341
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 42100756
(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
CID 98727455
(3S,5S)-1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 99966472
1-(2-methoxy-4-nitrophenyl)-3,5-dimethylpiperidine
CID 91679307
[1-(2-methoxy-4-nitrophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582087
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845453
1-(2-chlorophenyl)-4-(2-methoxy-4-nitrophenyl)sulfonylpiperazine
CID 39631506

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The IUPAC name of (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine (CID 39618064) is (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine.
What is the SMILES notation for (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The canonical SMILES for (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The InChIKey is MGAGTEMMBPWZLX-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-10-6-11(2)9-15(8-10)22(19,20)14-5-4-12(16(17)18)7-13(14)21-3/h4-5,7,10-11H,6,8-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine has a molecular weight of 328.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine is sourced from PubChem (CID 39618064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).