1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine

C14H21N3O4S — CID 119975090

IUPAC1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H21N3O4S/c1-11(15)13-6-8-16(9-7-13)22(20,21)10-12-2-4-14(5-3-12)17(18)19/h2-5,11,13H,6-10,15H2,1H3
InChIKeyKYMXDVYIUKOKMT-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.48
Rot. Bonds5

About 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine

1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine (PubChem CID 119975090) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
PubChem CID119975090
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H21N3O4S/c1-11(15)13-6-8-16(9-7-13)22(20,21)10-12-2-4-14(5-3-12)17(18)19/h2-5,11,13H,6-10,15H2,1H3
InChIKeyKYMXDVYIUKOKMT-UHFFFAOYSA-N
XLogP1.48
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.48
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-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119975089
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 63596216
1-[(4-nitrophenyl)methylsulfonyl]azetidine
CID 166173328
1-[(4-nitrophenyl)methylsulfonyl]pyrrolidine;4-(pyrrolidin-1-ylsulfonylmethyl)aniline
CID 161215588
1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-4-yl]ethanamine
CID 119974717
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
2-ethyl-1-[(4-nitrophenyl)methylsulfonyl]piperidine
CID 75872721
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine (CID 119975090) is 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine?
The InChIKey is KYMXDVYIUKOKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-11(15)13-6-8-16(9-7-13)22(20,21)10-12-2-4-14(5-3-12)17(18)19/h2-5,11,13H,6-10,15H2,1H3.
What are the key properties of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine?
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine has a molecular weight of 327.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 119975090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).