methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C15H20N2O6S — CID 26527975

IUPACmethyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)CC1
InChIInChI=1S/C15H20N2O6S/c1-10-8-13(17(19)20)9-14(11(10)2)24(21,22)16-6-4-12(5-7-16)15(18)23-3/h8-9,12H,4-7H2,1-3H3
InChIKeyZKIGSFUDXNTQLS-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.79
Rot. Bonds4

About methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 26527975) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID26527975
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Namemethyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)CC1
InChIInChI=1S/C15H20N2O6S/c1-10-8-13(17(19)20)9-14(11(10)2)24(21,22)16-6-4-12(5-7-16)15(18)23-3/h8-9,12H,4-7H2,1-3H3
InChIKeyZKIGSFUDXNTQLS-UHFFFAOYSA-N
XLogP1.79
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16962558
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 55987518
N-cyclohexyl-4-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 35398892
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
(3R)-1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104975169
(3R)-N-(3,5-dimethoxyphenyl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidin-3-amine
CID 97003623
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 26527975) is methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)CC1.
What is the InChIKey of methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZKIGSFUDXNTQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-10-8-13(17(19)20)9-14(11(10)2)24(21,22)16-6-4-12(5-7-16)15(18)23-3/h8-9,12H,4-7H2,1-3H3.
What are the key properties of methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dimethyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26527975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).