1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

C19H27N3O6S — CID 7555537

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O6S/c1-14-6-5-7-15(2)21(14)19(23)13-28-18-9-8-16(12-17(18)22(24)25)29(26,27)20-10-3-4-11-20/h8-9,12,14-15H,3-7,10-11,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyJTYCORHQPZHZOZ-GJZGRUSLSA-N
MW425.51 g/mol
LogP2.55
Rot. Bonds6

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 7555537) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
PubChem CID7555537
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O6S/c1-14-6-5-7-15(2)21(14)19(23)13-28-18-9-8-16(12-17(18)22(24)25)29(26,27)20-10-3-4-11-20/h8-9,12,14-15H,3-7,10-11,13H2,1-2H3/t14-,15-/m0/s1
InChIKeyJTYCORHQPZHZOZ-GJZGRUSLSA-N
XLogP2.55
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.55
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

4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
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N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
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1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]phenoxy]ethanone
CID 98394692
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885314
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4811910
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
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CID 4821510

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone (CID 7555537) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is JTYCORHQPZHZOZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-14-6-5-7-15(2)21(14)19(23)13-28-18-9-8-16(12-17(18)22(24)25)29(26,27)20-10-3-4-11-20/h8-9,12,14-15H,3-7,10-11,13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 425.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 7555537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).