1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine

C12H17N3O4S — CID 47406229

IUPAC1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
SMILESCS(=O)(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)14-8-2-3-11(9-14)13-10-4-6-12(7-5-10)15(16)17/h4-7,11,13H,2-3,8-9H2,1H3
InChIKeyRLQCTLRCSHPSKE-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.43
Rot. Bonds4

About 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine

1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine (PubChem CID 47406229) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
PubChem CID47406229
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
SMILESCS(=O)(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H17N3O4S/c1-20(18,19)14-8-2-3-11(9-14)13-10-4-6-12(7-5-10)15(16)17/h4-7,11,13H,2-3,8-9H2,1H3
InChIKeyRLQCTLRCSHPSKE-UHFFFAOYSA-N
XLogP1.43
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.43
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-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
CID 47077189
6-methyl-N-(1-methylsulfonylpiperidin-3-yl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133274248
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
CID 52505239
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
2,6-dimethyl-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-amine
CID 47406249
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714788
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine?
The IUPAC name of 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine (CID 47406229) is 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine.
What is the SMILES notation for 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine?
The canonical SMILES for 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine is CS(=O)(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine?
The InChIKey is RLQCTLRCSHPSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-20(18,19)14-8-2-3-11(9-14)13-10-4-6-12(7-5-10)15(16)17/h4-7,11,13H,2-3,8-9H2,1H3.
What are the key properties of 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine?
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine has a molecular weight of 299.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine is sourced from PubChem (CID 47406229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).