[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

C18H25N3O5S — CID 6550021

IUPAC[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESC[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H25N3O5S/c1-14-5-2-3-12-20(14)18(22)15-6-4-11-19(13-15)27(25,26)17-9-7-16(8-10-17)21(23)24/h7-10,14-15H,2-6,11-13H2,1H3/t14-,15-/m1/s1
InChIKeyNDWCEJGTDQZETF-HUUCEWRRSA-N
MW395.48 g/mol
LogP2.40
Rot. Bonds4

About [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 6550021) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID6550021
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESC[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H25N3O5S/c1-14-5-2-3-12-20(14)18(22)15-6-4-11-19(13-15)27(25,26)17-9-7-16(8-10-17)21(23)24/h7-10,14-15H,2-6,11-13H2,1H3/t14-,15-/m1/s1
InChIKeyNDWCEJGTDQZETF-HUUCEWRRSA-N
XLogP2.40
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.40
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-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166197392
(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166216907
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166194281
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119351477
[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 55905635
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1190400
1-(4-nitrophenyl)sulfonyl-N-piperidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119424562
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (CID 6550021) is [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is NDWCEJGTDQZETF-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-14-5-2-3-12-20(14)18(22)15-6-4-11-19(13-15)27(25,26)17-9-7-16(8-10-17)21(23)24/h7-10,14-15H,2-6,11-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 395.48 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 6550021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).