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

C15H24ClN3O6S — CID 120896890

IUPAC4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCOCC1(CNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CCNCC1.Cl
InChIInChI=1S/C15H23N3O6S.ClH/c1-23-11-15(5-7-16-8-6-15)10-17-25(21,22)12-3-4-14(24-2)13(9-12)18(19)20;/h3-4,9,16-17H,5-8,10-11H2,1-2H3;1H
InChIKeySLRHZIWJJKMHGB-UHFFFAOYSA-N
MW409.89 g/mol
LogP1.32
Rot. Bonds8

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

4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120896890) has the molecular formula C15H24ClN3O6S and a molecular weight of 409.89 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID120896890
Molecular FormulaC15H24ClN3O6S
Molecular Weight409.89 g/mol
Exact Mass409.11
IUPAC Name4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride
SMILESCOCC1(CNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CCNCC1.Cl
InChIInChI=1S/C15H23N3O6S.ClH/c1-23-11-15(5-7-16-8-6-15)10-17-25(21,22)12-3-4-14(24-2)13(9-12)18(19)20;/h3-4,9,16-17H,5-8,10-11H2,1-2H3;1H
InChIKeySLRHZIWJJKMHGB-UHFFFAOYSA-N
XLogP1.32
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 51.32
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

3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 120896521
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
3,5-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-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120896939
4-methoxy-3-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966675
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
N-[4-methoxy-3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]phenyl]acetamide;hydrochloride
CID 120896690

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride (CID 120896890) is 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride is COCC1(CNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CCNCC1.Cl.
What is the InChIKey of 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is SLRHZIWJJKMHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S.ClH/c1-23-11-15(5-7-16-8-6-15)10-17-25(21,22)12-3-4-14(24-2)13(9-12)18(19)20;/h3-4,9,16-17H,5-8,10-11H2,1-2H3;1H.
What are the key properties of 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride?
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 409.89 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120896890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).