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

C19H19ClFN3O5S — CID 92642651

IUPACN-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19ClFN3O5S/c20-17-6-5-16(24(26)27)11-18(17)22-19(25)14-7-9-23(10-8-14)30(28,29)12-13-1-3-15(21)4-2-13/h1-6,11,14H,7-10,12H2,(H,22,25)
InChIKeyUHWAHUMFSXZPMT-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.57
Rot. Bonds6

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

N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 92642651) has the molecular formula C19H19ClFN3O5S and a molecular weight of 455.90 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID92642651
Molecular FormulaC19H19ClFN3O5S
Molecular Weight455.90 g/mol
Exact Mass455.07
IUPAC NameN-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19ClFN3O5S/c20-17-6-5-16(24(26)27)11-18(17)22-19(25)14-7-9-23(10-8-14)30(28,29)12-13-1-3-15(21)4-2-13/h1-6,11,14H,7-10,12H2,(H,22,25)
InChIKeyUHWAHUMFSXZPMT-UHFFFAOYSA-N
XLogP3.57
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.57
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

1-[(4-fluorophenyl)methylsulfonyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 92642639
N-(2,5-dichlorophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642633
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxy-5-nitrophenyl)piperidine-4-carboxamide
CID 28574893
1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642592
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-nitrophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 3483393
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 19411725
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50811103
1-[(4-bromophenyl)methylsulfonyl]-N-(2,6-dichlorophenyl)piperidine-4-carboxamide
CID 30378518

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 92642651) is N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is UHWAHUMFSXZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O5S/c20-17-6-5-16(24(26)27)11-18(17)22-19(25)14-7-9-23(10-8-14)30(28,29)12-13-1-3-15(21)4-2-13/h1-6,11,14H,7-10,12H2,(H,22,25).
What are the key properties of N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide?
N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 455.90 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92642651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).