N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine

C15H23N3O5S — CID 119990728

IUPACN-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O5S/c1-3-16-11-12-6-8-17(9-7-12)24(21,22)13-4-5-15(23-2)14(10-13)18(19)20/h4-5,10,12,16H,3,6-9,11H2,1-2H3
InChIKeyCXSGKIPNFMFRKT-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.61
Rot. Bonds7

About N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine

N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine (PubChem CID 119990728) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
PubChem CID119990728
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC NameN-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H23N3O5S/c1-3-16-11-12-6-8-17(9-7-12)24(21,22)13-4-5-15(23-2)14(10-13)18(19)20/h4-5,10,12,16H,3,6-9,11H2,1-2H3
InChIKeyCXSGKIPNFMFRKT-UHFFFAOYSA-N
XLogP1.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.61
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

4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-(4-methoxy-3-nitrophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300359
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 43394251
1-(4-methoxy-3-nitrophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine;hydrochloride
CID 120714407
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
1-[3-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55882956
5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119990661
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine (CID 119990728) is N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine is CCNCC1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
The InChIKey is CXSGKIPNFMFRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-3-16-11-12-6-8-17(9-7-12)24(21,22)13-4-5-15(23-2)14(10-13)18(19)20/h4-5,10,12,16H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine?
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine has a molecular weight of 357.43 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 119990728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).