1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride

C14H21ClFN3O5S — CID 120706561

IUPAC1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2cc(F)c(OC)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C14H20FN3O5S.ClH/c1-16-8-10-4-3-5-17(9-10)24(21,22)11-6-12(15)14(23-2)13(7-11)18(19)20;/h6-7,10,16H,3-5,8-9H2,1-2H3;1H
InChIKeyMETQWDAAPXTDSC-UHFFFAOYSA-N
MW397.86 g/mol
LogP1.78
Rot. Bonds6

About 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 120706561) has the molecular formula C14H21ClFN3O5S and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID120706561
Molecular FormulaC14H21ClFN3O5S
Molecular Weight397.86 g/mol
Exact Mass397.09
IUPAC Name1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2cc(F)c(OC)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C14H20FN3O5S.ClH/c1-16-8-10-4-3-5-17(9-10)24(21,22)11-6-12(15)14(23-2)13(7-11)18(19)20;/h6-7,10,16H,3-5,8-9H2,1-2H3;1H
InChIKeyMETQWDAAPXTDSC-UHFFFAOYSA-N
XLogP1.78
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 51.78
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

1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329
1-[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961088
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
1-[1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977464
1-[1-(2,4-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120706487
ethyl 2-methyl-5-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-3-nitrobenzoate
CID 119977576
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
3-fluoro-4-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707908

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride (CID 120706561) is 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCCN(S(=O)(=O)c2cc(F)c(OC)c([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is METQWDAAPXTDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5S.ClH/c1-16-8-10-4-3-5-17(9-10)24(21,22)11-6-12(15)14(23-2)13(7-11)18(19)20;/h6-7,10,16H,3-5,8-9H2,1-2H3;1H.
What are the key properties of 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methoxy-5-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 120706561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).