N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide

C16H25N3O6S — CID 46595829

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide
SMILESCOc1cc(CCNS(=O)(=O)N2CCCC(C)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H25N3O6S/c1-12-5-4-8-18(11-12)26(22,23)17-7-6-13-9-15(24-2)16(25-3)10-14(13)19(20)21/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyYJQXSSNHFDCURQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.72
Rot. Bonds8

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide (PubChem CID 46595829) has the molecular formula C16H25N3O6S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide
PubChem CID46595829
Molecular FormulaC16H25N3O6S
Molecular Weight387.46 g/mol
Exact Mass387.15
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide
SMILESCOc1cc(CCNS(=O)(=O)N2CCCC(C)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H25N3O6S/c1-12-5-4-8-18(11-12)26(22,23)17-7-6-13-9-15(24-2)16(25-3)10-14(13)19(20)21/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyYJQXSSNHFDCURQ-UHFFFAOYSA-N
XLogP1.72
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
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

(3R)-N-[2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 35431016
3-methyl-N-[2-[(3-methylpiperidin-1-yl)sulfonylamino]ethyl]piperidine-1-sulfonamide
CID 46595803
(3S)-N-(2-methoxyethyl)-3-methylpiperidine-1-sulfonamide
CID 94063829
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820
(3R)-N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 35296389
(3S)-1-[4-(2-methoxyphenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9279296
[(2S)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 27267040
[1-[(4,5-dimethoxy-2-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 44827911
(3R)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 94021508
N-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine-1-sulfonamide
CID 86989323
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 24643621

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide (CID 46595829) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide is COc1cc(CCNS(=O)(=O)N2CCCC(C)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide?
The InChIKey is YJQXSSNHFDCURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6S/c1-12-5-4-8-18(11-12)26(22,23)17-7-6-13-9-15(24-2)16(25-3)10-14(13)19(20)21/h9-10,12,17H,4-8,11H2,1-3H3.
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide has a molecular weight of 387.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 46595829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).