1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen

C26H25F3N2O5S — CID 161163136

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)c1.[H][H]
InChIInChI=1S/C26H23F3N2O5S.H2/c1-31(2)37(33,34)21-5-3-4-16(12-21)17-10-19(26(27,28)29)13-20(11-17)30-24(32)25(8-9-25)18-6-7-22-23(14-18)36-15-35-22;/h3-7,10-14H,8-9,15H2,1-2H3,(H,30,32);1H
InChIKeyUQEKDLJEYHWGFP-UHFFFAOYSA-N
MW534.56 g/mol
LogP5.27
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen

1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 161163136) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID161163136
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)c1.[H][H]
InChIInChI=1S/C26H23F3N2O5S.H2/c1-31(2)37(33,34)21-5-3-4-16(12-21)17-10-19(26(27,28)29)13-20(11-17)30-24(32)25(8-9-25)18-6-7-22-23(14-18)36-15-35-22;/h3-7,10-14H,8-9,15H2,1-2H3,(H,30,32);1H
InChIKeyUQEKDLJEYHWGFP-UHFFFAOYSA-N
XLogP5.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-(3-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158797173
3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59206914
1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-4-ethylphenyl]cyclopropane-1-carboxamide
CID 59206290
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen
CID 158969538
1-(1,3-benzodioxol-5-yl)-N-[5-[3-(dimethylsulfamoyl)phenyl]-3,4-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166188
1-(1,3-benzodioxol-5-yl)-N-[3-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159954531
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159543458
CID 59206976
CID 59206976
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 113198749
CID 59206045
CID 59206045
1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272539
CID 59256231
CID 59256231

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen (CID 161163136) is 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen is CN(C)S(=O)(=O)c1cccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)c1.[H][H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is UQEKDLJEYHWGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S.H2/c1-31(2)37(33,34)21-5-3-4-16(12-21)17-10-19(26(27,28)29)13-20(11-17)30-24(32)25(8-9-25)18-6-7-22-23(14-18)36-15-35-22;/h3-7,10-14H,8-9,15H2,1-2H3,(H,30,32);1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen?
1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 534.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 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-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 161163136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).