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

C25H21F3N2O5S — CID 59206887

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O5S/c1-29-36(32,33)18-6-2-15(3-7-18)19-13-17(5-8-20(19)25(26,27)28)30-23(31)24(10-11-24)16-4-9-21-22(12-16)35-14-34-21/h2-9,12-13,29H,10-11,14H2,1H3,(H,30,31)
InChIKeyNAUSARNJUYTEBV-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.68
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 59206887) has the molecular formula C25H21F3N2O5S and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID59206887
Molecular FormulaC25H21F3N2O5S
Molecular Weight518.51 g/mol
Exact Mass518.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O5S/c1-29-36(32,33)18-6-2-15(3-7-18)19-13-17(5-8-20(19)25(26,27)28)30-23(31)24(10-11-24)16-4-9-21-22(12-16)35-14-34-21/h2-9,12-13,29H,10-11,14H2,1H3,(H,30,31)
InChIKeyNAUSARNJUYTEBV-UHFFFAOYSA-N
XLogP4.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206609
1-(1,3-benzodioxol-5-yl)-N-[4-tert-butyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158134694
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(methylsulfamoyl)-3-(trifluoromethoxy)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59207022
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-fluoro-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206874
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(1,3-dihydroxypropan-2-ylsulfamoyl)phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206259
(2R)-2-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]sulfonylamino]propanoic acid
CID 59206291
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-tert-butylphenyl]-N-methylbenzamide
CID 59206628
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159543458
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206514

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 59206887) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CNS(=O)(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is NAUSARNJUYTEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5S/c1-29-36(32,33)18-6-2-15(3-7-18)19-13-17(5-8-20(19)25(26,27)28)30-23(31)24(10-11-24)16-4-9-21-22(12-16)35-14-34-21/h2-9,12-13,29H,10-11,14H2,1H3,(H,30,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 518.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(methylsulfamoyl)phenyl]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).