(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one

C13H16N2O6S — CID 99786942

IUPAC(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(=O)[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6S/c1-9-8-14(6-5-12(9)16)22(19,20)13-4-3-10(21-2)7-11(13)15(17)18/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyINDFXTRWVNRWMA-SECBINFHSA-N
MW328.35 g/mol
LogP1.20
Rot. Bonds4

About (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one

(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one (PubChem CID 99786942) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one.

Molecular Properties

Compound Name(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
PubChem CID99786942
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC(=O)[C@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6S/c1-9-8-14(6-5-12(9)16)22(19,20)13-4-3-10(21-2)7-11(13)15(17)18/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyINDFXTRWVNRWMA-SECBINFHSA-N
XLogP1.20
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.20
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

1-(4-methoxy-2-nitrophenyl)sulfonylazetidin-3-amine
CID 65244885
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-3-amine
CID 28540026
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124
1-(4-methoxy-2-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969721
4-(4-methoxy-2-nitrophenyl)sulfonyl-1,4-thiazepane
CID 71941403
4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55571141
(3S,6S)-1-(4-methoxy-2-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxamide
CID 51957405
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
1-(4-methoxy-2-nitrophenyl)sulfonylpiperidin-2-amine
CID 14786920
2-(4-methoxy-2-nitrophenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718587
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
1-[4-[4-(4-methoxy-2-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 31758345

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one?
The IUPAC name of (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one (CID 99786942) is (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one.
What is the SMILES notation for (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one?
The canonical SMILES for (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one is COc1ccc(S(=O)(=O)N2CCC(=O)[C@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one?
The InChIKey is INDFXTRWVNRWMA-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-9-8-14(6-5-12(9)16)22(19,20)13-4-3-10(21-2)7-11(13)15(17)18/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one?
(3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one has a molecular weight of 328.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methoxy-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-one is sourced from PubChem (CID 99786942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).