3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide

C42H52F4N4O5S3 — CID 87893830

About 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide

3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide (PubChem CID 87893830) has the molecular formula C42H52F4N4O5S3 and a molecular weight of 865.09 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
• PubChem CID: 87893830
• Molecular Formula: C42H52F4N4O5S3
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.30
• IUPAC Name: 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
• SMILES: CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1.CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1
• InChI: InChI=1S/C21H26F2N2O3S.C21H26F2N2O2S2/c1-21(2,3)16-8-5-14(6-9-16)7-10-19(26)24-13-15-11-17(22)20(18(23)12-15)25-29(4,27)28;1-21(2,3)16-8-5-14(6-9-16)7-10-19(28)24-13-15-11-17(22)20(18(23)12-15)25-29(4,26)27/h5-6,8-9,11-12,25H,7,10,13H2,1-4H3,(H,24,26);5-6,8-9,11-12,25H,7,10,13H2,1-4H3,(H,24,28)
• InChIKey: IYPQVIUEKRWDDH-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?

The IUPAC name of 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide (CID 87893830) is 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide.

What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?

The canonical SMILES for 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide is CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1.CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?

The InChIKey is IYPQVIUEKRWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3S.C21H26F2N2O2S2/c1-21(2,3)16-8-5-14(6-9-16)7-10-19(26)24-13-15-11-17(22)20(18(23)12-15)25-29(4,27)28;1-21(2,3)16-8-5-14(6-9-16)7-10-19(28)24-13-15-11-17(22)20(18(23)12-15)25-29(4,26)27/h5-6,8-9,11-12,25H,7,10,13H2,1-4H3,(H,24,26);5-6,8-9,11-12,25H,7,10,13H2,1-4H3,(H,24,28).

What are the key properties of 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide?

3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide has a molecular weight of 865.09 g/mol, XLogP of 8.57, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide is sourced from PubChem (CID 87893830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).