[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine

C13H19N3O4S — CID 43605350

IUPAC[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(CN)CC1
InChIInChI=1S/C13H19N3O4S/c1-10-12(16(17)18)3-2-4-13(10)21(19,20)15-7-5-11(9-14)6-8-15/h2-4,11H,5-9,14H2,1H3
InChIKeyDQFKLOGKEKOVFK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.26
Rot. Bonds4

About [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine

[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine (PubChem CID 43605350) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
PubChem CID43605350
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(CN)CC1
InChIInChI=1S/C13H19N3O4S/c1-10-12(16(17)18)3-2-4-13(10)21(19,20)15-7-5-11(9-14)6-8-15/h2-4,11H,5-9,14H2,1H3
InChIKeyDQFKLOGKEKOVFK-UHFFFAOYSA-N
XLogP1.26
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.26
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

4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
N-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]ethanesulfonamide
CID 39659066
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963986
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-3-ol
CID 103896782
[3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778285
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
3-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-one
CID 114500124

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
The IUPAC name of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine (CID 43605350) is [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCC(CN)CC1.
What is the InChIKey of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
The InChIKey is DQFKLOGKEKOVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-12(16(17)18)3-2-4-13(10)21(19,20)15-7-5-11(9-14)6-8-15/h2-4,11H,5-9,14H2,1H3.
What are the key properties of [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine has a molecular weight of 313.38 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine is sourced from PubChem (CID 43605350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).