(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide

C21H31F3N2O3S — CID 89215184

IUPAC(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide
SMILESCC/C=C(\C=C/CNS(=O)(=O)C(C)(C)C)C(=O)NC1C=CC(C(F)(F)F)=C(CC)C1
InChIInChI=1S/C21H31F3N2O3S/c1-6-9-16(10-8-13-25-30(28,29)20(3,4)5)19(27)26-17-11-12-18(21(22,23)24)15(7-2)14-17/h8-12,17,25H,6-7,13-14H2,1-5H3,(H,26,27)/b10-8-,16-9+
InChIKeyHJIIFANNNGCUJC-PWDATKAESA-N
MW448.55 g/mol
LogP4.31
Rot. Bonds8

About (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide

(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide (PubChem CID 89215184) has the molecular formula C21H31F3N2O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide
PubChem CID89215184
Molecular FormulaC21H31F3N2O3S
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide
SMILESCC/C=C(\C=C/CNS(=O)(=O)C(C)(C)C)C(=O)NC1C=CC(C(F)(F)F)=C(CC)C1
InChIInChI=1S/C21H31F3N2O3S/c1-6-9-16(10-8-13-25-30(28,29)20(3,4)5)19(27)26-17-11-12-18(21(22,23)24)15(7-2)14-17/h8-12,17,25H,6-7,13-14H2,1-5H3,(H,26,27)/b10-8-,16-9+
InChIKeyHJIIFANNNGCUJC-PWDATKAESA-N
XLogP4.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butylsulfonylamino)-N-(1,1,1-trifluoroheptan-3-yl)cyclohexa-1,3-diene-1-carboxamide
CID 70892657
4-(tert-butylsulfinylamino)-N-[2-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-diene-1-carboxamide
CID 70892670
4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide
CID 71040296
N-[(2Z)-1-amino-4-(trifluoromethyl)penta-2,4-dienyl]-4-(propan-2-ylsulfinylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89153810
N-[(2Z,4E)-4,6-difluorohexa-2,4-dienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89214938
4-(propan-2-ylsulfinylamino)-N-(8,8,8-trifluoro-2-methyloct-1-en-4-yl)cyclohexa-1,5-diene-1-carboxamide
CID 89214942
N-[(2Z,4E)-5-ethyl-4-(trifluoromethyl)hepta-2,4,6-trienyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89215030
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
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
4-[[4-(tert-butylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]amino]-N-cyclohexylcyclohexa-1,5-diene-1-carboxamide
CID 71040298
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide?
The IUPAC name of (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) is (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide?
The canonical SMILES for (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide is CC/C=C(\C=C/CNS(=O)(=O)C(C)(C)C)C(=O)NC1C=CC(C(F)(F)F)=C(CC)C1.
What is the InChIKey of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide?
The InChIKey is HJIIFANNNGCUJC-PWDATKAESA-N. The full InChI is InChI=1S/C21H31F3N2O3S/c1-6-9-16(10-8-13-25-30(28,29)20(3,4)5)19(27)26-17-11-12-18(21(22,23)24)15(7-2)14-17/h8-12,17,25H,6-7,13-14H2,1-5H3,(H,26,27)/b10-8-,16-9+.
What are the key properties of (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide?
(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide has a molecular weight of 448.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[5-ethyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-2-enamide is sourced from PubChem (CID 89215184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).