(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide

C15H21N3O5S — CID 125145391

IUPAC(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C15H21N3O5S/c1-3-24(22,23)17-9-5-6-12(10-17)15(19)16-13-7-4-8-14(11(13)2)18(20)21/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,16,19)/t12-/m1/s1
InChIKeyCHIZVHWSYQGPJA-GFCCVEGCSA-N
MW355.42 g/mol
LogP1.90
Rot. Bonds5

About (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide

(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide (PubChem CID 125145391) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
PubChem CID125145391
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C15H21N3O5S/c1-3-24(22,23)17-9-5-6-12(10-17)15(19)16-13-7-4-8-14(11(13)2)18(20)21/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,16,19)/t12-/m1/s1
InChIKeyCHIZVHWSYQGPJA-GFCCVEGCSA-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

(3R)-N-(3-carbamoyl-2-methylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 95875581
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 41168645
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924792
N-(3-chloro-2-methylphenyl)-1-propylsulfonylpiperidine-3-carboxamide
CID 55647082
1-[(2-fluorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924798
N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642450
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 24535053
N-(2-chloro-3-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 146337060
1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 132667301
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide (CID 125145391) is (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is CHIZVHWSYQGPJA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-3-24(22,23)17-9-5-6-12(10-17)15(19)16-13-7-4-8-14(11(13)2)18(20)21/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,16,19)/t12-/m1/s1.
What are the key properties of (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-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 (3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 125145391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).