1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C18H24F3N3O5S — CID 55661948

IUPAC1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C18H24F3N3O5S/c1-3-8-22(12-18(19,20)21)17(25)14-6-9-23(10-7-14)30(28,29)16-11-15(24(26)27)5-4-13(16)2/h4-5,11,14H,3,6-10,12H2,1-2H3
InChIKeyLPJGNKHYECKIEW-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.10
Rot. Bonds7

About 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 55661948) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID55661948
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C18H24F3N3O5S/c1-3-8-22(12-18(19,20)21)17(25)14-6-9-23(10-7-14)30(28,29)16-11-15(24(26)27)5-4-13(16)2/h4-5,11,14H,3,6-10,12H2,1-2H3
InChIKeyLPJGNKHYECKIEW-UHFFFAOYSA-N
XLogP3.10
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
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-benzyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26292172
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 31181703
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55897801
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 55343306
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
N-butyl-1-(4-chlorophenyl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 55661720
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 55661948) is 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CCCN(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is LPJGNKHYECKIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O5S/c1-3-8-22(12-18(19,20)21)17(25)14-6-9-23(10-7-14)30(28,29)16-11-15(24(26)27)5-4-13(16)2/h4-5,11,14H,3,6-10,12H2,1-2H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55661948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).