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

C14H22ClN3O4S — CID 119975089

IUPAC1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C14H21N3O4S.ClH/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;1H
InChIKeyJBRBSCKKUQCJOV-UHFFFAOYSA-N
MW363.87 g/mol
LogP1.91
Rot. Bonds5

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

1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride (PubChem CID 119975089) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
PubChem CID119975089
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC Name1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride
SMILESCC(N)C1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C14H21N3O4S.ClH/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;1H
InChIKeyJBRBSCKKUQCJOV-UHFFFAOYSA-N
XLogP1.91
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 51.91
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
CID 119975090
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-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119975061
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-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976011
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride (CID 119975089) is 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride is CC(N)C1CCN(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.Cl.
What is the InChIKey of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride?
The InChIKey is JBRBSCKKUQCJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.ClH/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;1H.
What are the key properties of 1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride?
1-[1-[(4-nitrophenyl)methylsulfonyl]piperidin-4-yl]ethanamine;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 1.91, 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;hydrochloride is sourced from PubChem (CID 119975089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).