2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide

C24H30F4N2O3S2 — CID 122193019

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H30F4N2O3S2/c1-4-5-6-7-12-34-22-14-19(24(26,27)28)10-8-18(22)15-29-23(31)16(2)17-9-11-21(20(25)13-17)30-35(3,32)33/h8-11,13-14,16,30H,4-7,12,15H2,1-3H3,(H,29,31)
InChIKeySMFAQDNMOWGBSL-UHFFFAOYSA-N
MW534.64 g/mol
LogP6.31
Rot. Bonds12

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 122193019) has the molecular formula C24H30F4N2O3S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID122193019
Molecular FormulaC24H30F4N2O3S2
Molecular Weight534.64 g/mol
Exact Mass534.16
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C24H30F4N2O3S2/c1-4-5-6-7-12-34-22-14-19(24(26,27)28)10-8-18(22)15-29-23(31)16(2)17-9-11-21(20(25)13-17)30-35(3,32)33/h8-11,13-14,16,30H,4-7,12,15H2,1-3H3,(H,29,31)
InChIKeySMFAQDNMOWGBSL-UHFFFAOYSA-N
XLogP6.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 122193019) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide is CCCCCCSc1cc(C(F)(F)F)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is SMFAQDNMOWGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N2O3S2/c1-4-5-6-7-12-34-22-14-19(24(26,27)28)10-8-18(22)15-29-23(31)16(2)17-9-11-21(20(25)13-17)30-35(3,32)33/h8-11,13-14,16,30H,4-7,12,15H2,1-3H3,(H,29,31).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 534.64 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-hexylsulfanyl-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 122193019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).