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

C19H21N3O6S — CID 25360970

IUPACN-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccccc3O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-29(27,28)14-6-7-16(17(12-14)22(25)26)21-10-8-13(9-11-21)19(24)20-15-4-2-3-5-18(15)23/h2-7,12-13,23H,8-11H2,1H3,(H,20,24)
InChIKeyLWROITHJMBILFI-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.56
Rot. Bonds5

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

N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 25360970) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID25360970
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccccc3O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O6S/c1-29(27,28)14-6-7-16(17(12-14)22(25)26)21-10-8-13(9-11-21)19(24)20-15-4-2-3-5-18(15)23/h2-7,12-13,23H,8-11H2,1H3,(H,20,24)
InChIKeyLWROITHJMBILFI-UHFFFAOYSA-N
XLogP2.56
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
4-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]phenol
CID 36730015
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
4-(2-chlorophenoxy)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133390911
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
N-(3-acetamidophenyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 26114451
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide (CID 25360970) is N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is CS(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccccc3O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is LWROITHJMBILFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-29(27,28)14-6-7-16(17(12-14)22(25)26)21-10-8-13(9-11-21)19(24)20-15-4-2-3-5-18(15)23/h2-7,12-13,23H,8-11H2,1H3,(H,20,24).
What are the key properties of N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide?
N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyphenyl)-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 25360970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).