3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide

C28H23FN2O4S — CID 3407823

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C28H23FN2O4S/c29-26-15-10-21(18-27(26)36(33,34)31-17-16-20-6-4-5-7-22(20)19-31)28(32)30-23-11-13-25(14-12-23)35-24-8-2-1-3-9-24/h1-15,18H,16-17,19H2,(H,30,32)
InChIKeyCUIVXIKJLPEAPI-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.62
Rot. Bonds6

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide (PubChem CID 3407823) has the molecular formula C28H23FN2O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide
PubChem CID3407823
Molecular FormulaC28H23FN2O4S
Molecular Weight502.57 g/mol
Exact Mass502.14
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C28H23FN2O4S/c29-26-15-10-21(18-27(26)36(33,34)31-17-16-20-6-4-5-7-22(20)19-31)28(32)30-23-11-13-25(14-12-23)35-24-8-2-1-3-9-24/h1-15,18H,16-17,19H2,(H,30,32)
InChIKeyCUIVXIKJLPEAPI-UHFFFAOYSA-N
XLogP5.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide 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 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide (CID 3407823) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide?
The InChIKey is CUIVXIKJLPEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O4S/c29-26-15-10-21(18-27(26)36(33,34)31-17-16-20-6-4-5-7-22(20)19-31)28(32)30-23-11-13-25(14-12-23)35-24-8-2-1-3-9-24/h1-15,18H,16-17,19H2,(H,30,32).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide has a molecular weight of 502.57 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 3407823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).