N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine

C14H20BrN3O4S — CID 133296003

IUPACN-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BrN3O4S/c1-23(21,22)9-8-17-6-4-12(5-7-17)16-13-3-2-11(15)10-14(13)18(19)20/h2-3,10,12,16H,4-9H2,1H3
InChIKeyLFFISBVYAYOKOA-UHFFFAOYSA-N
MW406.30 g/mol
LogP2.28
Rot. Bonds6

About N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine

N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 133296003) has the molecular formula C14H20BrN3O4S and a molecular weight of 406.30 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID133296003
Molecular FormulaC14H20BrN3O4S
Molecular Weight406.30 g/mol
Exact Mass405.04
IUPAC NameN-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H20BrN3O4S/c1-23(21,22)9-8-17-6-4-12(5-7-17)16-13-3-2-11(15)10-14(13)18(19)20/h2-3,10,12,16H,4-9H2,1H3
InChIKeyLFFISBVYAYOKOA-UHFFFAOYSA-N
XLogP2.28
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.28
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

N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133321524
N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 71865369
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
CID 159558435
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (CID 133296003) is N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is CS(=O)(=O)CCN1CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is LFFISBVYAYOKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O4S/c1-23(21,22)9-8-17-6-4-12(5-7-17)16-13-3-2-11(15)10-14(13)18(19)20/h2-3,10,12,16H,4-9H2,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine has a molecular weight of 406.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 133296003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).