3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide

C15H23N3O6S — CID 120896521

IUPAC3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(OC)c2)CCNCC1
InChIInChI=1S/C15H23N3O6S/c1-23-11-15(5-7-16-8-6-15)10-17-25(21,22)12-3-4-13(18(19)20)14(9-12)24-2/h3-4,9,16-17H,5-8,10-11H2,1-2H3
InChIKeyKZVFATXAYKJXTC-UHFFFAOYSA-N
MW373.43 g/mol
LogP0.90
Rot. Bonds8

About 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide

3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide (PubChem CID 120896521) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
PubChem CID120896521
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(OC)c2)CCNCC1
InChIInChI=1S/C15H23N3O6S/c1-23-11-15(5-7-16-8-6-15)10-17-25(21,22)12-3-4-13(18(19)20)14(9-12)24-2/h3-4,9,16-17H,5-8,10-11H2,1-2H3
InChIKeyKZVFATXAYKJXTC-UHFFFAOYSA-N
XLogP0.90
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120896890
3,4-dimethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896903
3-fluoro-4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896550
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 120896801
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 120887254
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120896939
3-methoxy-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966293
3,5-difluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896329
2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896450
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-phenylbenzenesulfonamide;hydrochloride
CID 120896472
N-[5-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-2-methylphenyl]acetamide
CID 120896043
3-methoxy-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960491

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide (CID 120896521) is 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide is COCC1(CNS(=O)(=O)c2ccc([N+](=O)[O-])c(OC)c2)CCNCC1.
What is the InChIKey of 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide?
The InChIKey is KZVFATXAYKJXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-23-11-15(5-7-16-8-6-15)10-17-25(21,22)12-3-4-13(18(19)20)14(9-12)24-2/h3-4,9,16-17H,5-8,10-11H2,1-2H3.
What are the key properties of 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide?
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide has a molecular weight of 373.43 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 120896521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).