4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C18H26F3N3O3S — CID 20629577

IUPAC4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)N1CCC(NS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-12-11-13(18(19,20)21)5-6-15(12)22-16(25)24-9-7-14(8-10-24)23-28(26,27)17(2,3)4/h5-6,11,14,23H,7-10H2,1-4H3,(H,22,25)
InChIKeyPJSFISSJBJPGTF-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.73
Rot. Bonds3

About 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 20629577) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID20629577
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC Name4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)N1CCC(NS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-12-11-13(18(19,20)21)5-6-15(12)22-16(25)24-9-7-14(8-10-24)23-28(26,27)17(2,3)4/h5-6,11,14,23H,7-10H2,1-4H3,(H,22,25)
InChIKeyPJSFISSJBJPGTF-UHFFFAOYSA-N
XLogP3.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 20629577) is 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cc1cc(C(F)(F)F)ccc1NC(=O)N1CCC(NS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is PJSFISSJBJPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-12-11-13(18(19,20)21)5-6-15(12)22-16(25)24-9-7-14(8-10-24)23-28(26,27)17(2,3)4/h5-6,11,14,23H,7-10H2,1-4H3,(H,22,25).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[2-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 20629577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).