1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine

C13H17ClN2O4S — CID 47952659

IUPAC1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O4S/c1-9-6-10(2)8-15(7-9)21(19,20)13-11(14)4-3-5-12(13)16(17)18/h3-5,9-10H,6-8H2,1-2H3
InChIKeyLTAHDPFYHBLITQ-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.91
Rot. Bonds3

About 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine

1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine (PubChem CID 47952659) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
PubChem CID47952659
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O4S/c1-9-6-10(2)8-15(7-9)21(19,20)13-11(14)4-3-5-12(13)16(17)18/h3-5,9-10H,6-8H2,1-2H3
InChIKeyLTAHDPFYHBLITQ-UHFFFAOYSA-N
XLogP2.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
1-(2-chloro-6-nitrophenyl)sulfonyl-3-methylpiperazine
CID 119982023
5-methyl-1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-3-amine
CID 79994162
1-(2-chloro-6-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 120714737
1-[1-(2-chloro-6-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 119977694
N-[[1-(2-chloro-6-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990460
1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 43389412
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
1-(2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63874253
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106129

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine (CID 47952659) is 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine is CC1CC(C)CN(S(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The InChIKey is LTAHDPFYHBLITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-9-6-10(2)8-15(7-9)21(19,20)13-11(14)4-3-5-12(13)16(17)18/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine has a molecular weight of 332.81 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)sulfonyl-3,5-dimethylpiperidine is sourced from PubChem (CID 47952659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).