N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride

C15H22ClN3O3S — CID 120576059

IUPACN-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCNC1C.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-10-14(4-3-9-16-10)17-15(19)11(2)22-13-7-5-12(6-8-13)18(20)21;/h5-8,10-11,14,16H,3-4,9H2,1-2H3,(H,17,19);1H
InChIKeyMNOUPQNPNCPTEE-UHFFFAOYSA-N
MW359.88 g/mol
LogP2.75
Rot. Bonds5

About N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride

N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride (PubChem CID 120576059) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride
PubChem CID120576059
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC NameN-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCNC1C.Cl
InChIInChI=1S/C15H21N3O3S.ClH/c1-10-14(4-3-9-16-10)17-15(19)11(2)22-13-7-5-12(6-8-13)18(20)21;/h5-8,10-11,14,16H,3-4,9H2,1-2H3,(H,17,19);1H
InChIKeyMNOUPQNPNCPTEE-UHFFFAOYSA-N
XLogP2.75
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.75
H-Bond Donors ≤ 52
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

2-methyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide;hydrochloride
CID 120577307
N-(2-methylpiperidin-3-yl)-2-methylsulfanylpropanamide
CID 120576561
N-(2-methylpiperidin-3-yl)-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120577920
2-methyl-N-(2-methylpiperidin-3-yl)-4-nitrobenzamide
CID 114694987
2-bromo-N-(2-methylpiperidin-3-yl)-5-nitrobenzamide
CID 114694983
N-(dicyclopropylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 24620724
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
(2R)-2-(4-fluorophenyl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 7553892
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
N-(2-methylpiperidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 114695003
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 100846391
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride (CID 120576059) is N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCNC1C.Cl.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is MNOUPQNPNCPTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-10-14(4-3-9-16-10)17-15(19)11(2)22-13-7-5-12(6-8-13)18(20)21;/h5-8,10-11,14,16H,3-4,9H2,1-2H3,(H,17,19);1H.
What are the key properties of N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride?
N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-2-(4-nitrophenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 120576059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).