3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide

C14H20FN3O5S — CID 120896281

IUPAC3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCNCC1
InChIInChI=1S/C14H20FN3O5S/c1-23-10-14(5-7-16-8-6-14)9-17-24(21,22)12-4-2-3-11(15)13(12)18(19)20/h2-4,16-17H,5-10H2,1H3
InChIKeyQNXZLLXBQBAKFL-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.03
Rot. Bonds7

About 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide

3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 120896281) has the molecular formula C14H20FN3O5S and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide
PubChem CID120896281
Molecular FormulaC14H20FN3O5S
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide
SMILESCOCC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCNCC1
InChIInChI=1S/C14H20FN3O5S/c1-23-10-14(5-7-16-8-6-14)9-17-24(21,22)12-4-2-3-11(15)13(12)18(19)20/h2-4,16-17H,5-10H2,1H3
InChIKeyQNXZLLXBQBAKFL-UHFFFAOYSA-N
XLogP1.03
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.03
H-Bond Donors ≤ 52
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

N-[[4-(methoxymethyl)piperidin-4-yl]methyl]naphthalene-1-sulfonamide;hydrochloride
CID 120896514
2-ethyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120895991
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide
CID 120896633
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120896176
2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896450
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
1-(2-fluorophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]methanesulfonamide;hydrochloride
CID 120896382
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 120896801
3-fluoro-4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896550
5-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120896564
3,5-difluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120896329
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzenesulfonamide
CID 120896521

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide (CID 120896281) is 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide is COCC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCNCC1.
What is the InChIKey of 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is QNXZLLXBQBAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5S/c1-23-10-14(5-7-16-8-6-14)9-17-24(21,22)12-4-2-3-11(15)13(12)18(19)20/h2-4,16-17H,5-10H2,1H3.
What are the key properties of 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide?
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 361.40 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120896281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).