N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide

C16H23N3O5S — CID 112788650

IUPACN-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCC1CCCC(C)N1C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5S/c1-12-6-4-7-13(2)18(12)16(20)11-17(3)25(23,24)15-9-5-8-14(10-15)19(21)22/h5,8-10,12-13H,4,6-7,11H2,1-3H3
InChIKeyJJEBFVBAFDWKML-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.00
Rot. Bonds5

About N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide

N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 112788650) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID112788650
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC NameN-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCC1CCCC(C)N1C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5S/c1-12-6-4-7-13(2)18(12)16(20)11-17(3)25(23,24)15-9-5-8-14(10-15)19(21)22/h5,8-10,12-13H,4,6-7,11H2,1-3H3
InChIKeyJJEBFVBAFDWKML-UHFFFAOYSA-N
XLogP2.00
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.00
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

N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide
CID 119378879
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119561320
N-methyl-N-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119561319
N-methyl-N-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 119471305
N-methyl-N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 119489842
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 119573617
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511611
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
N-benzyl-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 26217755
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 26217769
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7849064

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide (CID 112788650) is N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide is CC1CCCC(C)N1C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is JJEBFVBAFDWKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-12-6-4-7-13(2)18(12)16(20)11-17(3)25(23,24)15-9-5-8-14(10-15)19(21)22/h5,8-10,12-13H,4,6-7,11H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide?
N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 369.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 112788650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).