4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide

C19H25F3N2O2S — CID 70892670

IUPAC4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC1=CC(C(F)(F)F)=CCC1NC(=O)C1=CCC(NS(=O)C(C)(C)C)C=C1
InChIInChI=1S/C19H25F3N2O2S/c1-12-11-14(19(20,21)22)7-10-16(12)23-17(25)13-5-8-15(9-6-13)24-27(26)18(2,3)4/h5-8,11,15-16,24H,9-10H2,1-4H3,(H,23,25)
InChIKeyFTSPSIZTZNFKSX-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.62
Rot. Bonds4

About 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70892670) has the molecular formula C19H25F3N2O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID70892670
Molecular FormulaC19H25F3N2O2S
Molecular Weight402.48 g/mol
Exact Mass402.16
IUPAC Name4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESCC1=CC(C(F)(F)F)=CCC1NC(=O)C1=CCC(NS(=O)C(C)(C)C)C=C1
InChIInChI=1S/C19H25F3N2O2S/c1-12-11-14(19(20,21)22)7-10-16(12)23-17(25)13-5-8-15(9-6-13)24-27(26)18(2,3)4/h5-8,11,15-16,24H,9-10H2,1-4H3,(H,23,25)
InChIKeyFTSPSIZTZNFKSX-UHFFFAOYSA-N
XLogP3.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide (CID 70892670) is 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide is CC1=CC(C(F)(F)F)=CCC1NC(=O)C1=CCC(NS(=O)C(C)(C)C)C=C1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is FTSPSIZTZNFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O2S/c1-12-11-14(19(20,21)22)7-10-16(12)23-17(25)13-5-8-15(9-6-13)24-27(26)18(2,3)4/h5-8,11,15-16,24H,9-10H2,1-4H3,(H,23,25).
What are the key properties of 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70892670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).