(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine

C11H15ClN2O4S2 — CID 104967304

IUPAC(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C11H15ClN2O4S2/c1-7-4-3-5-8(2)13(7)20(17,18)10-6-9(14(15)16)11(12)19-10/h6-8H,3-5H2,1-2H3/t7-,8+
InChIKeyXGPNFQHWUBJLOJ-OCAPTIKFSA-N
MW338.84 g/mol
LogP3.26
Rot. Bonds3

About (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine

(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine (PubChem CID 104967304) has the molecular formula C11H15ClN2O4S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine.

Molecular Properties

Compound Name(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
PubChem CID104967304
Molecular FormulaC11H15ClN2O4S2
Molecular Weight338.84 g/mol
Exact Mass338.02
IUPAC Name(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C11H15ClN2O4S2/c1-7-4-3-5-8(2)13(7)20(17,18)10-6-9(14(15)16)11(12)19-10/h6-8H,3-5H2,1-2H3/t7-,8+
InChIKeyXGPNFQHWUBJLOJ-OCAPTIKFSA-N
XLogP3.26
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
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

5-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-methyl-3-nitrothiophen-2-amine
CID 80744932
8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 80735459
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpyrrolidine
CID 80742308
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2-methylpiperazine
CID 82755670
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 80734863
1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106668722
(3R,4S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 80742267
5-chloro-N-cyclohexyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742364
(2S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 80742224
1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-3-methylpiperidin-4-amine
CID 80746574
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine?
The IUPAC name of (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine (CID 104967304) is (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine.
What is the SMILES notation for (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine?
The canonical SMILES for (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine?
The InChIKey is XGPNFQHWUBJLOJ-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H15ClN2O4S2/c1-7-4-3-5-8(2)13(7)20(17,18)10-6-9(14(15)16)11(12)19-10/h6-8H,3-5H2,1-2H3/t7-,8+.
What are the key properties of (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine?
(2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine has a molecular weight of 338.84 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-2,6-dimethylpiperidine is sourced from PubChem (CID 104967304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).