N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C27H29FN2O3S — CID 11329114

IUPACN-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCc1ccc(C(=CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29FN2O3S/c1-18-5-9-21(10-6-18)24(22-11-7-19(2)8-12-22)15-16-29-27(31)20(3)23-13-14-26(25(28)17-23)30-34(4,32)33/h5-15,17,20,30H,16H2,1-4H3,(H,29,31)
InChIKeyOHDUVOLXSLFXLF-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.17
Rot. Bonds8

About N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 11329114) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID11329114
Molecular FormulaC27H29FN2O3S
Molecular Weight480.61 g/mol
Exact Mass480.19
IUPAC NameN-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCc1ccc(C(=CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29FN2O3S/c1-18-5-9-21(10-6-18)24(22-11-7-19(2)8-12-22)15-16-29-27(31)20(3)23-13-14-26(25(28)17-23)30-34(4,32)33/h5-15,17,20,30H,16H2,1-4H3,(H,29,31)
InChIKeyOHDUVOLXSLFXLF-UHFFFAOYSA-N
XLogP5.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 11329114) is N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is Cc1ccc(C(=CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is OHDUVOLXSLFXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c1-18-5-9-21(10-6-18)24(22-11-7-19(2)8-12-22)15-16-29-27(31)20(3)23-13-14-26(25(28)17-23)30-34(4,32)33/h5-15,17,20,30H,16H2,1-4H3,(H,29,31).
What are the key properties of N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 480.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(4-methylphenyl)prop-2-enyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 11329114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).