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

C14H20BrN3O4S — CID 133321524

IUPACN-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H20BrN3O4S/c1-23(21,22)9-8-17-6-4-11(5-7-17)16-14-3-2-12(18(19)20)10-13(14)15/h2-3,10-11,16H,4-9H2,1H3
InChIKeyKNTGBLRXZXBOQD-UHFFFAOYSA-N
MW406.30 g/mol
LogP2.28
Rot. Bonds6

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

N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 133321524) has the molecular formula C14H20BrN3O4S and a molecular weight of 406.30 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID133321524
Molecular FormulaC14H20BrN3O4S
Molecular Weight406.30 g/mol
Exact Mass405.04
IUPAC NameN-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCS(=O)(=O)CCN1CCC(Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H20BrN3O4S/c1-23(21,22)9-8-17-6-4-11(5-7-17)16-14-3-2-12(18(19)20)10-13(14)15/h2-3,10-11,16H,4-9H2,1H3
InChIKeyKNTGBLRXZXBOQD-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-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 71865369
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
6-methyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133296105
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
1-cyclopropylsulfonyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 133348599
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (CID 133321524) is N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is CS(=O)(=O)CCN1CCC(Nc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is KNTGBLRXZXBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O4S/c1-23(21,22)9-8-17-6-4-11(5-7-17)16-14-3-2-12(18(19)20)10-13(14)15/h2-3,10-11,16H,4-9H2,1H3.
What are the key properties of N-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
N-(2-bromo-4-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-(2-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 133321524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).