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

C15H23N3O4S — CID 71865369

IUPACN-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C15H23N3O4S/c1-12-11-14(18(19)20)3-4-15(12)16-13-5-7-17(8-6-13)9-10-23(2,21)22/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyCUICEKLZRWEQAN-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.82
Rot. Bonds6

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

N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (PubChem CID 71865369) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
PubChem CID71865369
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC NameN-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCN(CCS(C)(=O)=O)CC1
InChIInChI=1S/C15H23N3O4S/c1-12-11-14(18(19)20)3-4-15(12)16-13-5-7-17(8-6-13)9-10-23(2,21)22/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyCUICEKLZRWEQAN-UHFFFAOYSA-N
XLogP1.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.82
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-bromo-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133321524
1-cyclopropylsulfonyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 133348599
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
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-(4-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719897
N-(4-tert-butylcyclohexyl)-2-methyl-4-nitroaniline
CID 43719899
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086964
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
1,3-dimethyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 114504643

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine (CID 71865369) is N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is Cc1cc([N+](=O)[O-])ccc1NC1CCN(CCS(C)(=O)=O)CC1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
The InChIKey is CUICEKLZRWEQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12-11-14(18(19)20)3-4-15(12)16-13-5-7-17(8-6-13)9-10-23(2,21)22/h3-4,11,13,16H,5-10H2,1-2H3.
What are the key properties of N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine?
N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine has a molecular weight of 341.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine is sourced from PubChem (CID 71865369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).