3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine

C13H19N3O4S — CID 107070815

IUPAC3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCCC(C)C1N
InChIInChI=1S/C13H19N3O4S/c1-9-5-3-7-11(16(17)18)12(9)21(19,20)15-8-4-6-10(2)13(15)14/h3,5,7,10,13H,4,6,8,14H2,1-2H3
InChIKeyQCPJQWWLNSDVEA-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.61
Rot. Bonds3

About 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine

3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine (PubChem CID 107070815) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
PubChem CID107070815
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCCC(C)C1N
InChIInChI=1S/C13H19N3O4S/c1-9-5-3-7-11(16(17)18)12(9)21(19,20)15-8-4-6-10(2)13(15)14/h3,5,7,10,13H,4,6,8,14H2,1-2H3
InChIKeyQCPJQWWLNSDVEA-UHFFFAOYSA-N
XLogP1.61
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.61
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

(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
3-methyl-1-(2-methylphenyl)sulfonylpiperidin-2-amine
CID 107070797
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120725621
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584002
1-(2-methyl-6-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845195
1-methyl-2-(2-methyl-6-nitrophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55907573
(2R,5R)-2,5-dimethyl-4-(2-methyl-6-nitrophenyl)sulfonylmorpholine
CID 98720380
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070692
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine?
The IUPAC name of 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine (CID 107070815) is 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine.
What is the SMILES notation for 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine?
The canonical SMILES for 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCCC(C)C1N.
What is the InChIKey of 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine?
The InChIKey is QCPJQWWLNSDVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-5-3-7-11(16(17)18)12(9)21(19,20)15-8-4-6-10(2)13(15)14/h3,5,7,10,13H,4,6,8,14H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine?
3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine has a molecular weight of 313.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-2-amine is sourced from PubChem (CID 107070815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).