N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide

C23H28FN3O5S — CID 3206892

IUPACN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)CC2CCCO2)cc1
InChIInChI=1S/C23H28FN3O5S/c1-17-4-10-21(11-5-17)33(30,31)26-14-23(29)27(15-20-3-2-12-32-20)16-22(28)25-13-18-6-8-19(24)9-7-18/h4-11,20,26H,2-3,12-16H2,1H3,(H,25,28)
InChIKeyGBAZGCBEXUHMRU-UHFFFAOYSA-N
MW477.56 g/mol
LogP1.74
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide

N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3206892) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3206892
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC NameN-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)CC2CCCO2)cc1
InChIInChI=1S/C23H28FN3O5S/c1-17-4-10-21(11-5-17)33(30,31)26-14-23(29)27(15-20-3-2-12-32-20)16-22(28)25-13-18-6-8-19(24)9-7-18/h4-11,20,26H,2-3,12-16H2,1H3,(H,25,28)
InChIKeyGBAZGCBEXUHMRU-UHFFFAOYSA-N
XLogP1.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide (CID 3206892) is N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccc(F)cc2)CC2CCCO2)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is GBAZGCBEXUHMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-17-4-10-21(11-5-17)33(30,31)26-14-23(29)27(15-20-3-2-12-32-20)16-22(28)25-13-18-6-8-19(24)9-7-18/h4-11,20,26H,2-3,12-16H2,1H3,(H,25,28).
What are the key properties of N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide?
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 477.56 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3206892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).