4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide

C21H29F3N2O3S — CID 89215175

IUPAC4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)/C(=C\C=C(/CC)C(F)(F)F)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C21H29F3N2O3S/c1-7-16(21(22,23)24)10-13-18(14(2)3)25-19(27)15-8-11-17(12-9-15)26-30(28,29)20(4,5)6/h8-11,13,17,26H,2,7,12H2,1,3-6H3,(H,25,27)/b16-10+,18-13+
InChIKeyVVOUZYSLUYKFRQ-VYPRHBPGSA-N
MW446.54 g/mol
LogP4.43
Rot. Bonds7

About 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89215175) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID89215175
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Name4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)/C(=C\C=C(/CC)C(F)(F)F)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C21H29F3N2O3S/c1-7-16(21(22,23)24)10-13-18(14(2)3)25-19(27)15-8-11-17(12-9-15)26-30(28,29)20(4,5)6/h8-11,13,17,26H,2,7,12H2,1,3-6H3,(H,25,27)/b16-10+,18-13+
InChIKeyVVOUZYSLUYKFRQ-VYPRHBPGSA-N
XLogP4.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 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) is 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide is C=C(C)/C(=C\C=C(/CC)C(F)(F)F)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VVOUZYSLUYKFRQ-VYPRHBPGSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-7-16(21(22,23)24)10-13-18(14(2)3)25-19(27)15-8-11-17(12-9-15)26-30(28,29)20(4,5)6/h8-11,13,17,26H,2,7,12H2,1,3-6H3,(H,25,27)/b16-10+,18-13+.
What are the key properties of 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[(3E,5E)-2-methyl-6-(trifluoromethyl)octa-1,3,5-trien-3-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89215175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).