1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide

C25H22F2N2O4S — CID 70846736

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCNS(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2C)cc1
InChIInChI=1S/C25H22F2N2O4S/c1-15-13-18(6-9-20(15)16-3-7-19(8-4-16)34(31)28-2)29-23(30)24(11-12-24)17-5-10-21-22(14-17)33-25(26,27)32-21/h3-10,13-14,28H,11-12H2,1-2H3,(H,29,30)
InChIKeyDWBARSVJAFAABI-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.90
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 70846736) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID70846736
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCNS(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2C)cc1
InChIInChI=1S/C25H22F2N2O4S/c1-15-13-18(6-9-20(15)16-3-7-19(8-4-16)34(31)28-2)29-23(30)24(11-12-24)17-5-10-21-22(14-17)33-25(26,27)32-21/h3-10,13-14,28H,11-12H2,1-2H3,(H,29,30)
InChIKeyDWBARSVJAFAABI-UHFFFAOYSA-N
XLogP4.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206955
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344841
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
CID 159529583
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(1H-indol-5-yl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206227
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-methyl-3-(3-oxo-1H-2-benzofuran-5-yl)phenyl]cyclopropane-1-carboxamide
CID 25134323
1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 71135943
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205976
3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 59206871
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfinylphenyl)-4-methylphenyl]ethanone
CID 159544981
1-(1,3-benzodioxol-5-yl)-N-[4-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206062
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(4-methoxyphenyl)-3-methylphenyl]ethanone
CID 123575626

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide (CID 70846736) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide is CNS(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc2C)cc1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is DWBARSVJAFAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-15-13-18(6-9-20(15)16-3-7-19(8-4-16)34(31)28-2)29-23(30)24(11-12-24)17-5-10-21-22(14-17)33-25(26,27)32-21/h3-10,13-14,28H,11-12H2,1-2H3,(H,29,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 484.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70846736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).