1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide

C26H23F3N2O6S — CID 59207022

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1OC(F)(F)F
InChIInChI=1S/C26H23F3N2O6S/c1-15-3-6-18(31-24(32)25(9-10-25)17-5-7-20-21(12-17)36-14-35-20)13-19(15)16-4-8-23(38(33,34)30-2)22(11-16)37-26(27,28)29/h3-8,11-13,30H,9-10,14H2,1-2H3,(H,31,32)
InChIKeyKDWWSZFKVKTORQ-UHFFFAOYSA-N
MW548.54 g/mol
LogP4.87
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59207022) has the molecular formula C26H23F3N2O6S and a molecular weight of 548.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59207022
Molecular FormulaC26H23F3N2O6S
Molecular Weight548.54 g/mol
Exact Mass548.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1OC(F)(F)F
InChIInChI=1S/C26H23F3N2O6S/c1-15-3-6-18(31-24(32)25(9-10-25)17-5-7-20-21(12-17)36-14-35-20)13-19(15)16-4-8-23(38(33,34)30-2)22(11-16)37-26(27,28)29/h3-8,11-13,30H,9-10,14H2,1-2H3,(H,31,32)
InChIKeyKDWWSZFKVKTORQ-UHFFFAOYSA-N
XLogP4.87
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-[4-[(1,3-dihydroxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethoxy)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59207013
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206887
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-(trifluoromethoxy)benzenesulfonamide
CID 123586921
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683
1-(1,3-benzodioxol-5-yl)-N-[4-[4-(methylsulfamoyl)phenyl]-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206982
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206252
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162127444
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(trifluoromethoxy)phenyl]-N,N-dimethylbenzamide
CID 59206348
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206259

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide (CID 59207022) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide is CNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1OC(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is KDWWSZFKVKTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6S/c1-15-3-6-18(31-24(32)25(9-10-25)17-5-7-20-21(12-17)36-14-35-20)13-19(15)16-4-8-23(38(33,34)30-2)22(11-16)37-26(27,28)29/h3-8,11-13,30H,9-10,14H2,1-2H3,(H,31,32).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 548.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59207022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).