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

C13H17ClN2O4S — CID 43389412

IUPAC1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H17ClN2O4S/c1-9-5-10(2)8-15(7-9)21(19,20)13-6-11(16(17)18)3-4-12(13)14/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyBTZIEXZDUSEONW-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.91
Rot. Bonds3

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

1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine (PubChem CID 43389412) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
PubChem CID43389412
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H17ClN2O4S/c1-9-5-10(2)8-15(7-9)21(19,20)13-6-11(16(17)18)3-4-12(13)14/h3-4,6,9-10H,5,7-8H2,1-2H3
InChIKeyBTZIEXZDUSEONW-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

(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
4-(2-chloro-5-nitrophenyl)sulfonyl-2-methylmorpholine
CID 43394184
1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 29034322
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
(3R)-1-(2-chloro-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 28522353
1-(2-chloro-5-nitrophenyl)sulfonyl-2,6-dimethylpiperazine
CID 63909233
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
5-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105473
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 124680623
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine (CID 43389412) is 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine is CC1CC(C)CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
The InChIKey is BTZIEXZDUSEONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-9-5-10(2)8-15(7-9)21(19,20)13-6-11(16(17)18)3-4-12(13)14/h3-4,6,9-10H,5,7-8H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine?
1-(2-chloro-5-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-5-nitrophenyl)sulfonyl-3,5-dimethylpiperidine is sourced from PubChem (CID 43389412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).