1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide

C15H22F3N3O4S — CID 152767831

IUPAC1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCNC(=O)C1(CCC)C=C(NS(=O)(=O)C(F)(F)F)C=C(C(N)=O)C1
InChIInChI=1S/C15H22F3N3O4S/c1-3-5-14(13(23)20-6-4-2)8-10(12(19)22)7-11(9-14)21-26(24,25)15(16,17)18/h7,9,21H,3-6,8H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeySTHCBKKTGZRTCH-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.44
Rot. Bonds8

About 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide

1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152767831) has the molecular formula C15H22F3N3O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID152767831
Molecular FormulaC15H22F3N3O4S
Molecular Weight397.42 g/mol
Exact Mass397.13
IUPAC Name1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCNC(=O)C1(CCC)C=C(NS(=O)(=O)C(F)(F)F)C=C(C(N)=O)C1
InChIInChI=1S/C15H22F3N3O4S/c1-3-5-14(13(23)20-6-4-2)8-10(12(19)22)7-11(9-14)21-26(24,25)15(16,17)18/h7,9,21H,3-6,8H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeySTHCBKKTGZRTCH-UHFFFAOYSA-N
XLogP1.44
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 70892657
1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide
CID 152767833
1-N,1-dipropyl-5-pyrrolidin-1-ylsulfonylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152767830

Frequently Asked Questions

What is the IUPAC name of 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide (CID 152767831) is 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide is CCCNC(=O)C1(CCC)C=C(NS(=O)(=O)C(F)(F)F)C=C(C(N)=O)C1.
What is the InChIKey of 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is STHCBKKTGZRTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O4S/c1-3-5-14(13(23)20-6-4-2)8-10(12(19)22)7-11(9-14)21-26(24,25)15(16,17)18/h7,9,21H,3-6,8H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide?
1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 397.42 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152767831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).