4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide

C18H23F3N2O3S — CID 71040553

IUPAC4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)(C)S(=O)NC1=CC=C(C(=O)NC2=CC=C(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H23F3N2O3S/c1-17(2,3)27(25)23-14-6-4-12(5-7-14)16(24)22-13-8-10-15(11-9-13)26-18(19,20)21/h4,6,8,10,23H,5,7,9,11H2,1-3H3,(H,22,24)
InChIKeyCHRCJBMKHFLYDP-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.86
Rot. Bonds5

About 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide

4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 71040553) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID71040553
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)(C)S(=O)NC1=CC=C(C(=O)NC2=CC=C(OC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H23F3N2O3S/c1-17(2,3)27(25)23-14-6-4-12(5-7-14)16(24)22-13-8-10-15(11-9-13)26-18(19,20)21/h4,6,8,10,23H,5,7,9,11H2,1-3H3,(H,22,24)
InChIKeyCHRCJBMKHFLYDP-UHFFFAOYSA-N
XLogP3.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide (CID 71040553) is 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide is CC(C)(C)S(=O)NC1=CC=C(C(=O)NC2=CC=C(OC(F)(F)F)CC2)CC1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is CHRCJBMKHFLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-17(2,3)27(25)23-14-6-4-12(5-7-14)16(24)22-13-8-10-15(11-9-13)26-18(19,20)21/h4,6,8,10,23H,5,7,9,11H2,1-3H3,(H,22,24).
What are the key properties of 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 71040553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).