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

C14H21N3O4S — CID 119975033

IUPAC1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C14H21N3O4S/c1-10-9-13(17(18)19)3-4-14(10)22(20,21)16-7-5-12(6-8-16)11(2)15/h3-4,9,11-12H,5-8,15H2,1-2H3
InChIKeyYNQLHYQIMZMGDA-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.65
Rot. Bonds4

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

1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine (PubChem CID 119975033) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
PubChem CID119975033
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C14H21N3O4S/c1-10-9-13(17(18)19)3-4-14(10)22(20,21)16-7-5-12(6-8-16)11(2)15/h3-4,9,11-12H,5-8,15H2,1-2H3
InChIKeyYNQLHYQIMZMGDA-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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

1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718273
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119975090
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974814
1-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597276
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119975089
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine (CID 119975033) is 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(C(C)N)CC1.
What is the InChIKey of 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is YNQLHYQIMZMGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-9-13(17(18)19)3-4-14(10)22(20,21)16-7-5-12(6-8-16)11(2)15/h3-4,9,11-12H,5-8,15H2,1-2H3.
What are the key properties of 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine?
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 327.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 119975033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).