[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine

C14H21N3O4S — CID 119963986

IUPAC[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCC(CN)CC2)c1C
InChIInChI=1S/C14H21N3O4S/c1-10-3-4-13(17(18)19)14(11(10)2)22(20,21)16-7-5-12(9-15)6-8-16/h3-4,12H,5-9,15H2,1-2H3
InChIKeyKKAYWCWJDYPEMW-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.57
Rot. Bonds4

About [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine

[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine (PubChem CID 119963986) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
PubChem CID119963986
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
SMILESCc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCC(CN)CC2)c1C
InChIInChI=1S/C14H21N3O4S/c1-10-3-4-13(17(18)19)14(11(10)2)22(20,21)16-7-5-12(9-15)6-8-16/h3-4,12H,5-9,15H2,1-2H3
InChIKeyKKAYWCWJDYPEMW-UHFFFAOYSA-N
XLogP1.57
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
The IUPAC name of [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine (CID 119963986) is [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine is Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N2CCC(CN)CC2)c1C.
What is the InChIKey of [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
The InChIKey is KKAYWCWJDYPEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-3-4-13(17(18)19)14(11(10)2)22(20,21)16-7-5-12(9-15)6-8-16/h3-4,12H,5-9,15H2,1-2H3.
What are the key properties of [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine?
[1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine has a molecular weight of 327.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dimethyl-6-nitrophenyl)sulfonylpiperidin-4-yl]methanamine is sourced from PubChem (CID 119963986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).