N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide

C18H27F2N3O3S — CID 71796758

IUPACN-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(CNS(=O)(=O)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C18H27F2N3O3S/c1-18(2,3)22-17(24)23-8-6-13(7-9-23)11-21-27(25,26)12-14-10-15(19)4-5-16(14)20/h4-5,10,13,21H,6-9,11-12H2,1-3H3,(H,22,24)
InChIKeyLKZQEOBFTDJFKD-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.60
Rot. Bonds5

About N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide

N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide (PubChem CID 71796758) has the molecular formula C18H27F2N3O3S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide
PubChem CID71796758
Molecular FormulaC18H27F2N3O3S
Molecular Weight403.50 g/mol
Exact Mass403.17
IUPAC NameN-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(CNS(=O)(=O)Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C18H27F2N3O3S/c1-18(2,3)22-17(24)23-8-6-13(7-9-23)11-21-27(25,26)12-14-10-15(19)4-5-16(14)20/h4-5,10,13,21H,6-9,11-12H2,1-3H3,(H,22,24)
InChIKeyLKZQEOBFTDJFKD-UHFFFAOYSA-N
XLogP2.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide (CID 71796758) is N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide is CC(C)(C)NC(=O)N1CCC(CNS(=O)(=O)Cc2cc(F)ccc2F)CC1.
What is the InChIKey of N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide?
The InChIKey is LKZQEOBFTDJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O3S/c1-18(2,3)22-17(24)23-8-6-13(7-9-23)11-21-27(25,26)12-14-10-15(19)4-5-16(14)20/h4-5,10,13,21H,6-9,11-12H2,1-3H3,(H,22,24).
What are the key properties of N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide?
N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[(2,5-difluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 71796758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).