1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide

C20H22FN3O5S — CID 92642639

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O5S/c1-14-2-7-18(24(26)27)12-19(14)22-20(25)16-8-10-23(11-9-16)30(28,29)13-15-3-5-17(21)6-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,22,25)
InChIKeyNDEZZCVKTXRVPG-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.22
Rot. Bonds6

About 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide

1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide (PubChem CID 92642639) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
PubChem CID92642639
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O5S/c1-14-2-7-18(24(26)27)12-19(14)22-20(25)16-8-10-23(11-9-16)30(28,29)13-15-3-5-17(21)6-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,22,25)
InChIKeyNDEZZCVKTXRVPG-UHFFFAOYSA-N
XLogP3.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.22
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-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642651
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
CID 28574893
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
1-[(4-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 92676894
N-(2,5-dichlorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642633
N-(5-chloro-2-methylphenyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642541
N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327118
N-(2-methyl-3-nitrophenyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642450
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26521726
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide (CID 92642639) is 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is NDEZZCVKTXRVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c1-14-2-7-18(24(26)27)12-19(14)22-20(25)16-8-10-23(11-9-16)30(28,29)13-15-3-5-17(21)6-4-15/h2-7,12,16H,8-11,13H2,1H3,(H,22,25).
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide?
1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 92642639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).