3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide

C25H35FN2O3S — CID 44573855

IUPAC3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H35FN2O3S/c1-24(2,3)19-12-17(13-20(15-19)25(4,5)6)9-11-23(29)27-16-18-8-10-22(21(26)14-18)28-32(7,30)31/h8,10,12-15,28H,9,11,16H2,1-7H3,(H,27,29)
InChIKeyHNFQHPNMHYZAID-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.04
Rot. Bonds7

About 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide

3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide (PubChem CID 44573855) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
PubChem CID44573855
Molecular FormulaC25H35FN2O3S
Molecular Weight462.63 g/mol
Exact Mass462.24
IUPAC Name3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H35FN2O3S/c1-24(2,3)19-12-17(13-20(15-19)25(4,5)6)9-11-23(29)27-16-18-8-10-22(21(26)14-18)28-32(7,30)31/h8,10,12-15,28H,9,11,16H2,1-7H3,(H,27,29)
InChIKeyHNFQHPNMHYZAID-UHFFFAOYSA-N
XLogP5.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The IUPAC name of 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide (CID 44573855) is 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The canonical SMILES for 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide is CC(C)(C)c1cc(CCC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The InChIKey is HNFQHPNMHYZAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-24(2,3)19-12-17(13-20(15-19)25(4,5)6)9-11-23(29)27-16-18-8-10-22(21(26)14-18)28-32(7,30)31/h8,10,12-15,28H,9,11,16H2,1-7H3,(H,27,29).
What are the key properties of 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide has a molecular weight of 462.63 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide is sourced from PubChem (CID 44573855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).