N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C26H37FN2O4S — CID 58873578

IUPACN-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C26H37FN2O4S/c1-7-8-9-14-33-24-16-21(26(3,4)5)12-10-20(24)17-28-25(30)18(2)19-11-13-23(22(27)15-19)29-34(6,31)32/h10-13,15-16,18,29H,7-9,14,17H2,1-6H3,(H,28,30)
InChIKeyXRRGQRVEKIPSGI-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.48
Rot. Bonds11

About N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873578) has the molecular formula C26H37FN2O4S and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873578
Molecular FormulaC26H37FN2O4S
Molecular Weight492.66 g/mol
Exact Mass492.25
IUPAC NameN-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCCCCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C26H37FN2O4S/c1-7-8-9-14-33-24-16-21(26(3,4)5)12-10-20(24)17-28-25(30)18(2)19-11-13-23(22(27)15-19)29-34(6,31)32/h10-13,15-16,18,29H,7-9,14,17H2,1-6H3,(H,28,30)
InChIKeyXRRGQRVEKIPSGI-UHFFFAOYSA-N
XLogP5.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873578) is N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CCCCCOc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is XRRGQRVEKIPSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O4S/c1-7-8-9-14-33-24-16-21(26(3,4)5)12-10-20(24)17-28-25(30)18(2)19-11-13-23(22(27)15-19)29-34(6,31)32/h10-13,15-16,18,29H,7-9,14,17H2,1-6H3,(H,28,30).
What are the key properties of N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 492.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-2-pentoxyphenyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).