1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide

C15H21N3O5S — CID 18200116

IUPAC1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O5S/c1-3-24(22,23)17-8-6-12(7-9-17)15(19)16-13-5-4-11(2)14(10-13)18(20)21/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,19)
InChIKeyAGHUACYOOOEABV-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.90
Rot. Bonds5

About 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide

1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide (PubChem CID 18200116) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
PubChem CID18200116
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H21N3O5S/c1-3-24(22,23)17-8-6-12(7-9-17)15(19)16-13-5-4-11(2)14(10-13)18(20)21/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,19)
InChIKeyAGHUACYOOOEABV-UHFFFAOYSA-N
XLogP1.90
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.90
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

N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26539576
1-ethylsulfonyl-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-4-carboxamide
CID 53277986
N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24641393
2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
CID 119164224
N-(4-ethyl-3-nitrophenyl)cyclopentanecarboxamide
CID 34655093
N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 47091080
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098
N-(4-methyl-3-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 74570841
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide (CID 18200116) is 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is AGHUACYOOOEABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-3-24(22,23)17-8-6-12(7-9-17)15(19)16-13-5-4-11(2)14(10-13)18(20)21/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,19).
What are the key properties of 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide?
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 18200116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).