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

C15H24ClN3O4S — CID 120718273

IUPACN-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
SMILESCNCCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)CC1.Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-12-11-14(18(19)20)3-4-15(12)23(21,22)17-9-6-13(7-10-17)5-8-16-2;/h3-4,11,13,16H,5-10H2,1-2H3;1H
InChIKeyGUYDSTDIVODZLG-UHFFFAOYSA-N
MW377.89 g/mol
LogP2.34
Rot. Bonds6

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

N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride (PubChem CID 120718273) has the molecular formula C15H24ClN3O4S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
PubChem CID120718273
Molecular FormulaC15H24ClN3O4S
Molecular Weight377.89 g/mol
Exact Mass377.12
IUPAC NameN-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
SMILESCNCCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)CC1.Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-12-11-14(18(19)20)3-4-15(12)23(21,22)17-9-6-13(7-10-17)5-8-16-2;/h3-4,11,13,16H,5-10H2,1-2H3;1H
InChIKeyGUYDSTDIVODZLG-UHFFFAOYSA-N
XLogP2.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 52.34
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-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
2-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718290
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
1-[1-(2-methoxy-5-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977527

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride (CID 120718273) is N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride is CNCCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C)CC1.Cl.
What is the InChIKey of N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is GUYDSTDIVODZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S.ClH/c1-12-11-14(18(19)20)3-4-15(12)23(21,22)17-9-6-13(7-10-17)5-8-16-2;/h3-4,11,13,16H,5-10H2,1-2H3;1H.
What are the key properties of N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride?
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 377.89 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120718273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).