1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine

C13H18ClN3O4S — CID 119984689

IUPAC1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O4S/c1-9(15)10-3-2-6-16(8-10)22(20,21)13-7-11(14)4-5-12(13)17(18)19/h4-5,7,9-10H,2-3,6,8,15H2,1H3
InChIKeyDJPNNWHLSBIHRP-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.00
Rot. Bonds4

About 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine

1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine (PubChem CID 119984689) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
PubChem CID119984689
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
SMILESCC(N)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O4S/c1-9(15)10-3-2-6-16(8-10)22(20,21)13-7-11(14)4-5-12(13)17(18)19/h4-5,7,9-10H,2-3,6,8,15H2,1H3
InChIKeyDJPNNWHLSBIHRP-UHFFFAOYSA-N
XLogP2.00
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.00
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'}

Analyze 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1-[1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984339
1-[1-(2-bromo-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710836
1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
CID 119984350
1-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984153
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
1-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984478
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
1-[1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 119984257
1-[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976043
(1S)-1-[(3S)-1-(2-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678238
1-[1-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710914

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine (CID 119984689) is 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine is CC(N)C1CCCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
The InChIKey is DJPNNWHLSBIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-9(15)10-3-2-6-16(8-10)22(20,21)13-7-11(14)4-5-12(13)17(18)19/h4-5,7,9-10H,2-3,6,8,15H2,1H3.
What are the key properties of 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine?
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine has a molecular weight of 347.82 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine is sourced from PubChem (CID 119984689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).