N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide

C17H24Cl2FN3O3S — CID 112823432

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C17H24Cl2FN3O3S/c1-3-8-27(25,26)22-12-4-6-23(7-5-12)17(24)21-11(2)13-9-16(20)15(19)10-14(13)18/h9-12,22H,3-8H2,1-2H3,(H,21,24)
InChIKeyIIIMXTLOBQYKII-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.70
Rot. Bonds6

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide (PubChem CID 112823432) has the molecular formula C17H24Cl2FN3O3S and a molecular weight of 440.37 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
PubChem CID112823432
Molecular FormulaC17H24Cl2FN3O3S
Molecular Weight440.37 g/mol
Exact Mass439.09
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)CC1
InChIInChI=1S/C17H24Cl2FN3O3S/c1-3-8-27(25,26)22-12-4-6-23(7-5-12)17(24)21-11(2)13-9-16(20)15(19)10-14(13)18/h9-12,22H,3-8H2,1-2H3,(H,21,24)
InChIKeyIIIMXTLOBQYKII-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 94800670
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 112806265
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 112806255
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 55683897
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(4-methoxybenzoyl)piperazine-1-carboxamide
CID 112831893
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
1-(cyclopropylmethyl)-3-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-propylurea
CID 112831924
N-[1-(2-fluorobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820857
N-(4-ethylphenyl)-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 47032203
N-cyclopentyl-4-(propylsulfonylamino)piperidine-1-carboxamide
CID 38287363
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide (CID 112823432) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide is CCCS(=O)(=O)NC1CCN(C(=O)NC(C)c2cc(F)c(Cl)cc2Cl)CC1.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide?
The InChIKey is IIIMXTLOBQYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2FN3O3S/c1-3-8-27(25,26)22-12-4-6-23(7-5-12)17(24)21-11(2)13-9-16(20)15(19)10-14(13)18/h9-12,22H,3-8H2,1-2H3,(H,21,24).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(propylsulfonylamino)piperidine-1-carboxamide is sourced from PubChem (CID 112823432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).