1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine

C15H23N3O4S — CID 119984339

IUPAC1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1C
InChIInChI=1S/C15H23N3O4S/c1-10-7-14(18(19)20)15(8-11(10)2)23(21,22)17-6-4-5-13(9-17)12(3)16/h7-8,12-13H,4-6,9,16H2,1-3H3
InChIKeyFUDBZIJFQHWXEM-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.96
Rot. Bonds4

About 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine

1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 119984339) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID119984339
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1C
InChIInChI=1S/C15H23N3O4S/c1-10-7-14(18(19)20)15(8-11(10)2)23(21,22)17-6-4-5-13(9-17)12(3)16/h7-8,12-13H,4-6,9,16H2,1-3H3
InChIKeyFUDBZIJFQHWXEM-UHFFFAOYSA-N
XLogP1.96
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.96
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-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
CID 119984350
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
(3S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 97003316
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
(1R)-1-[(3R)-1-(2,4-dimethylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124557704
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984302
1-[1-(4-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710828

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine (CID 119984339) is 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCCC(C(C)N)C2)cc1C.
What is the InChIKey of 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is FUDBZIJFQHWXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-10-7-14(18(19)20)15(8-11(10)2)23(21,22)17-6-4-5-13(9-17)12(3)16/h7-8,12-13H,4-6,9,16H2,1-3H3.
What are the key properties of 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 341.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 119984339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).