(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide

C23H29FN2O3S — CID 59808968

IUPAC(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H29FN2O3S/c1-15(13-17-7-10-19(11-8-17)23(3,4)5)22(27)25-16(2)18-9-12-21(20(24)14-18)26-30(6,28)29/h7-14,16,26H,1-6H3,(H,25,27)/b15-13+/t16-/m1/s1
InChIKeyFSYKSFRXUZLDLC-QJPKHSJYSA-N
MW432.56 g/mol
LogP4.78
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide (PubChem CID 59808968) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide
PubChem CID59808968
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C23H29FN2O3S/c1-15(13-17-7-10-19(11-8-17)23(3,4)5)22(27)25-16(2)18-9-12-21(20(24)14-18)26-30(6,28)29/h7-14,16,26H,1-6H3,(H,25,27)/b15-13+/t16-/m1/s1
InChIKeyFSYKSFRXUZLDLC-QJPKHSJYSA-N
XLogP4.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide (CID 59808968) is (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide is C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide?
The InChIKey is FSYKSFRXUZLDLC-QJPKHSJYSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-15(13-17-7-10-19(11-8-17)23(3,4)5)22(27)25-16(2)18-9-12-21(20(24)14-18)26-30(6,28)29/h7-14,16,26H,1-6H3,(H,25,27)/b15-13+/t16-/m1/s1.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide has a molecular weight of 432.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 59808968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).