1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C15H20N2O6S — CID 122104308

IUPAC1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H20N2O6S/c1-9-6-13(17(20)21)7-10(2)14(9)24(22,23)16-8-12(15(18)19)5-4-11(16)3/h6-7,11-12H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyOWAQREWLWVDNOB-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.09
Rot. Bonds4

About 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104308) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122104308
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H20N2O6S/c1-9-6-13(17(20)21)7-10(2)14(9)24(22,23)16-8-12(15(18)19)5-4-11(16)3/h6-7,11-12H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyOWAQREWLWVDNOB-UHFFFAOYSA-N
XLogP2.09
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.09
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'}

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Related Compounds

1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
1-(2-methoxycarbonyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104511
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
(3R,6S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290698
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
1-(3,5-dimethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104307
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290702
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-2,3-dimethylpiperazine;hydrochloride
CID 120725892
1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112684

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122104308) is 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is OWAQREWLWVDNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-9-6-13(17(20)21)7-10(2)14(9)24(22,23)16-8-12(15(18)19)5-4-11(16)3/h6-7,11-12H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).