N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C14H21Cl2N3O4S — CID 119990460

IUPACN-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H20ClN3O4S.ClH/c1-2-16-10-11-6-8-17(9-7-11)23(21,22)14-12(15)4-3-5-13(14)18(19)20;/h3-5,11,16H,2,6-10H2,1H3;1H
InChIKeyRSSGZETYJDWYPY-UHFFFAOYSA-N
MW398.31 g/mol
LogP2.68
Rot. Bonds6

About N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119990460) has the molecular formula C14H21Cl2N3O4S and a molecular weight of 398.31 g/mol. Its IUPAC name is N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119990460
Molecular FormulaC14H21Cl2N3O4S
Molecular Weight398.31 g/mol
Exact Mass397.06
IUPAC NameN-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H20ClN3O4S.ClH/c1-2-16-10-11-6-8-17(9-7-11)23(21,22)14-12(15)4-3-5-13(14)18(19)20;/h3-5,11,16H,2,6-10H2,1H3;1H
InChIKeyRSSGZETYJDWYPY-UHFFFAOYSA-N
XLogP2.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
N-[[1-(4-methoxy-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990728
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 47952659
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[[1-(5-nitroquinolin-8-yl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120711965
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982023
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119990460) is N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is RSSGZETYJDWYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S.ClH/c1-2-16-10-11-6-8-17(9-7-11)23(21,22)14-12(15)4-3-5-13(14)18(19)20;/h3-5,11,16H,2,6-10H2,1H3;1H.
What are the key properties of N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 398.31 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119990460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).