1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine

C14H21N3O5S — CID 119984257

IUPAC1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C14H21N3O5S/c1-10(15)11-4-3-7-16(9-11)23(20,21)14-6-5-12(17(18)19)8-13(14)22-2/h5-6,8,10-11H,3-4,7,9,15H2,1-2H3
InChIKeyRCVCAZNOVHOYQA-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.35
Rot. Bonds5

About 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine

1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 119984257) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID119984257
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C14H21N3O5S/c1-10(15)11-4-3-7-16(9-11)23(20,21)14-6-5-12(17(18)19)8-13(14)22-2/h5-6,8,10-11H,3-4,7,9,15H2,1-2H3
InChIKeyRCVCAZNOVHOYQA-UHFFFAOYSA-N
XLogP1.35
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
(3S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidine
CID 98727455
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710861
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984689
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710901
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine (CID 119984257) is 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCCC(C(C)N)C1.
What is the InChIKey of 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is RCVCAZNOVHOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-10(15)11-4-3-7-16(9-11)23(20,21)14-6-5-12(17(18)19)8-13(14)22-2/h5-6,8,10-11H,3-4,7,9,15H2,1-2H3.
What are the key properties of 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 343.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 119984257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).