N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide

C26H24FNO3S — CID 139260239

IUPACN-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2cccc(C)c2)CC2OC2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FNO3S/c1-19-8-14-24(15-9-19)32(29,30)28(16-4-7-21-6-3-5-20(2)17-21)18-25-26(31-25)22-10-12-23(27)13-11-22/h3,5-6,8-15,17,25-26H,16,18H2,1-2H3
InChIKeySQFWNEGMOXGKTI-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.63
Rot. Bonds6

About N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide

N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide (PubChem CID 139260239) has the molecular formula C26H24FNO3S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide
PubChem CID139260239
Molecular FormulaC26H24FNO3S
Molecular Weight449.55 g/mol
Exact Mass449.15
IUPAC NameN-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#Cc2cccc(C)c2)CC2OC2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FNO3S/c1-19-8-14-24(15-9-19)32(29,30)28(16-4-7-21-6-3-5-20(2)17-21)18-25-26(31-25)22-10-12-23(27)13-11-22/h3,5-6,8-15,17,25-26H,16,18H2,1-2H3
InChIKeySQFWNEGMOXGKTI-UHFFFAOYSA-N
XLogP4.63
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide (CID 139260239) is N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#Cc2cccc(C)c2)CC2OC2c2ccc(F)cc2)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is SQFWNEGMOXGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO3S/c1-19-8-14-24(15-9-19)32(29,30)28(16-4-7-21-6-3-5-20(2)17-21)18-25-26(31-25)22-10-12-23(27)13-11-22/h3,5-6,8-15,17,25-26H,16,18H2,1-2H3.
What are the key properties of N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide?
N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)oxiran-2-yl]methyl]-4-methyl-N-[3-(3-methylphenyl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 139260239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).