4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide

C18H29F3N2O3S — CID 70892657

IUPAC4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC(CC(F)(F)F)NC(=O)C1=CC=C(NS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H29F3N2O3S/c1-5-6-7-15(12-18(19,20)21)22-16(24)13-8-10-14(11-9-13)23-27(25,26)17(2,3)4/h8,10,15,23H,5-7,9,11-12H2,1-4H3,(H,22,24)
InChIKeyOVSBOANUEDIOKS-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.94
Rot. Bonds8

About 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide

4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 70892657) has the molecular formula C18H29F3N2O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID70892657
Molecular FormulaC18H29F3N2O3S
Molecular Weight410.50 g/mol
Exact Mass410.19
IUPAC Name4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCC(CC(F)(F)F)NC(=O)C1=CC=C(NS(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H29F3N2O3S/c1-5-6-7-15(12-18(19,20)21)22-16(24)13-8-10-14(11-9-13)23-27(25,26)17(2,3)4/h8,10,15,23H,5-7,9,11-12H2,1-4H3,(H,22,24)
InChIKeyOVSBOANUEDIOKS-UHFFFAOYSA-N
XLogP3.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,5S)-5-[[[3,5-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexa-1,3-dien-1-yl]amino]methyl]heptan-2-yl]propane-2-sulfonamide
CID 70858740
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide
CID 89214942
4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89215175
(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide
CID 89215184
4-[[(1E,3E)-4-fluorohexa-1,3,5-trienyl]sulfonylamino]-N,N-dipropylcyclohexa-1,3-diene-1-carboxamide
CID 89738297
4-(4-fluorohexa-1,3,5-trienylsulfonylamino)-N,N-dipropylcyclohexa-1,3-diene-1-carboxamide
CID 123652210
2-methyl-N-(1-methylsulfonyl-2,3,6,7-tetrahydroindol-6-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-1,3-diene-1-carboxamide
CID 143533200
(2E,4E)-N-[(E)-4,6-difluorohex-4-en-2-yl]-4-(hexan-2-ylsulfamoyl)-2-methylhexa-2,4-dienamide
CID 147827289
1-N,1-dipropyl-5-(trifluoromethylsulfonylamino)cyclohexa-3,5-diene-1,3-dicarboxamide
CID 152767831
1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide
CID 152767833
5-(tert-butylsulfinylamino)-N-[(2E,4Z)-7,7,7-trifluoro-4-methylhepta-2,4-dien-3-yl]pentanamide
CID 162554353

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide (CID 70892657) is 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide is CCCCC(CC(F)(F)F)NC(=O)C1=CC=C(NS(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OVSBOANUEDIOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O3S/c1-5-6-7-15(12-18(19,20)21)22-16(24)13-8-10-14(11-9-13)23-27(25,26)17(2,3)4/h8,10,15,23H,5-7,9,11-12H2,1-4H3,(H,22,24).
What are the key properties of 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 70892657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).