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1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C27H20F2N2O5S — CID 147411497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1
InChIInChI=1S/C27H20F2N2O5S/c1-37(33,34)19-9-6-16(7-10-19)24-20-5-3-2-4-17(20)14-23(30-24)31-25(32)26(12-13-26)18-8-11-21-22(15-18)36-27(28,29)35-21/h2-11,14-15H,12-13H2,1H3,(H,30,31,32)
InChIKeyDQRSHXLNNWENPK-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.30
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 147411497) has the molecular formula C27H20F2N2O5S and a molecular weight of 522.53 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID147411497
Molecular FormulaC27H20F2N2O5S
Molecular Weight522.53 g/mol
Exact Mass522.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1
InChIInChI=1S/C27H20F2N2O5S/c1-37(33,34)19-9-6-16(7-10-19)24-20-5-3-2-4-17(20)14-23(30-24)31-25(32)26(12-13-26)18-8-11-21-22(15-18)36-27(28,29)35-21/h2-11,14-15H,12-13H2,1H3,(H,30,31,32)
InChIKeyDQRSHXLNNWENPK-UHFFFAOYSA-N
XLogP5.30
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 147411497) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is CS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is DQRSHXLNNWENPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O5S/c1-37(33,34)19-9-6-16(7-10-19)24-20-5-3-2-4-17(20)14-23(30-24)31-25(32)26(12-13-26)18-8-11-21-22(15-18)36-27(28,29)35-21/h2-11,14-15H,12-13H2,1H3,(H,30,31,32).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-methylsulfonylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 147411497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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