N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide

C20H23N3O5S — CID 27818193

IUPACN-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5S/c1-29(27,28)17-7-8-18(19(13-17)23(25)26)22-11-9-16(10-12-22)20(24)21-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,21,24)
InChIKeySENVSOHZHWVLIK-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.53
Rot. Bonds6

About N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide

N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 27818193) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID27818193
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5S/c1-29(27,28)17-7-8-18(19(13-17)23(25)26)22-11-9-16(10-12-22)20(24)21-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,21,24)
InChIKeySENVSOHZHWVLIK-UHFFFAOYSA-N
XLogP2.53
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
CID 27818192
N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 25360970
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341521
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
CID 58425606

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (CID 27818193) is N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is CS(=O)(=O)c1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is SENVSOHZHWVLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-29(27,28)17-7-8-18(19(13-17)23(25)26)22-11-9-16(10-12-22)20(24)21-14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,21,24).
What are the key properties of N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 27818193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).