1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C27H22FN3O5S — CID 143806865

IUPAC1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCC1(F)Oc2ccc(C3(C(=O)Nc4cc5ccccc5c(-c5cccc(S(N)(=O)=O)c5)n4)CC3)cc2O1
InChIInChI=1S/C27H22FN3O5S/c1-26(28)35-21-10-9-18(15-22(21)36-26)27(11-12-27)25(32)31-23-14-16-5-2-3-8-20(16)24(30-23)17-6-4-7-19(13-17)37(29,33)34/h2-10,13-15H,11-12H2,1H3,(H2,29,33,34)(H,30,31,32)
InChIKeyIJNOJNXQIAFAMP-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.63
Rot. Bonds5

About 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide

1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 143806865) has the molecular formula C27H22FN3O5S and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID143806865
Molecular FormulaC27H22FN3O5S
Molecular Weight519.55 g/mol
Exact Mass519.13
IUPAC Name1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCC1(F)Oc2ccc(C3(C(=O)Nc4cc5ccccc5c(-c5cccc(S(N)(=O)=O)c5)n4)CC3)cc2O1
InChIInChI=1S/C27H22FN3O5S/c1-26(28)35-21-10-9-18(15-22(21)36-26)27(11-12-27)25(32)31-23-14-16-5-2-3-8-20(16)24(30-23)17-6-4-7-19(13-17)37(29,33)34/h2-10,13-15H,11-12H2,1H3,(H2,29,33,34)(H,30,31,32)
InChIKeyIJNOJNXQIAFAMP-UHFFFAOYSA-N
XLogP4.63
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[6-(2,5-difluorophenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678518
1-(1,3-benzodioxol-5-yl)-N-[6-(5-fluoro-2-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16679133
1-(1,3-benzodioxol-5-yl)-N-[6-(4-fluoro-3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16679523
1-(1,3-benzodioxol-5-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16679618
1-(1,3-benzodioxol-5-yl)-N-[6-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16679712
N-(1-(3-(aminomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57732997
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 57732998
2,2-difluorobenzo[d][1,3]dioxol-5-yl-N-(1-phenylisoquinolin-3-yl)cyclopropanecarboxamide
CID 57733001
N-(1-(3-(acetamidomethyl)phenyl)isoquinolin-3-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 57733004
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[2-methyl-4-(methylsulfamoyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 57733006
4-[3-[[1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide
CID 57733007
N-[1-[4-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 57733009

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 143806865) is 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is CC1(F)Oc2ccc(C3(C(=O)Nc4cc5ccccc5c(-c5cccc(S(N)(=O)=O)c5)n4)CC3)cc2O1.
What is the InChIKey of 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is IJNOJNXQIAFAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O5S/c1-26(28)35-21-10-9-18(15-22(21)36-26)27(11-12-27)25(32)31-23-14-16-5-2-3-8-20(16)24(30-23)17-6-4-7-19(13-17)37(29,33)34/h2-10,13-15H,11-12H2,1H3,(H2,29,33,34)(H,30,31,32).
What are the key properties of 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-N-[1-(3-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 143806865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).