N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H25FN2O5S — CID 2553545

IUPACN-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C
InChIInChI=1S/C24H25FN2O5S/c1-16-12-21(17(2)26(16)3)22(28)15-27(14-18-4-6-19(25)7-5-18)33(29,30)20-8-9-23-24(13-20)32-11-10-31-23/h4-9,12-13H,10-11,14-15H2,1-3H3
InChIKeyQVPHCBAAXMOSQY-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.63
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 2553545) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID2553545
Molecular FormulaC24H25FN2O5S
Molecular Weight472.54 g/mol
Exact Mass472.15
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1cc(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C
InChIInChI=1S/C24H25FN2O5S/c1-16-12-21(17(2)26(16)3)22(28)15-27(14-18-4-6-19(25)7-5-18)33(29,30)20-8-9-23-24(13-20)32-11-10-31-23/h4-9,12-13H,10-11,14-15H2,1-3H3
InChIKeyQVPHCBAAXMOSQY-UHFFFAOYSA-N
XLogP3.63
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 2553545) is N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cc(C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)n1C.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QVPHCBAAXMOSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-16-12-21(17(2)26(16)3)22(28)15-27(14-18-4-6-19(25)7-5-18)33(29,30)20-8-9-23-24(13-20)32-11-10-31-23/h4-9,12-13H,10-11,14-15H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 472.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 2553545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).