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

C24H23N3O4S — CID 59344841

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCNS(=O)c1ccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1
InChIInChI=1S/C24H23N3O4S/c1-15-11-22(26-13-19(15)16-3-6-18(7-4-16)32(29)25-2)27-23(28)24(9-10-24)17-5-8-20-21(12-17)31-14-30-20/h3-8,11-13,25H,9-10,14H2,1-2H3,(H,26,27,28)
InChIKeyLUGQOAAXFJJWQB-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.70
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59344841) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59344841
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCNS(=O)c1ccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1
InChIInChI=1S/C24H23N3O4S/c1-15-11-22(26-13-19(15)16-3-6-18(7-4-16)32(29)25-2)27-23(28)24(9-10-24)17-5-8-20-21(12-17)31-14-30-20/h3-8,11-13,25H,9-10,14H2,1-2H3,(H,26,27,28)
InChIKeyLUGQOAAXFJJWQB-UHFFFAOYSA-N
XLogP3.70
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 71135943
3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methyl-3-pyridinyl]-N-methylbenzamide
CID 59166319
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-[3-(methylaminomethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129055768
1-(1,3-benzodioxol-5-yl)-N-[5-[2-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166240
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(2-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159596366
1-(1,3-benzodioxol-5-yl)-N-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166054
4-[5-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-N-methylbenzenesulfinamide;hydrate
CID 158912083
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-methyl-4-(4-methylsulfinamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 70846736
1-(1,3-benzodioxol-5-yl)-N-[4-(2-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206062
1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272515
N-[5-[4-(aminomethyl)phenyl]-3,4-dimethyl-2-pyridinyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157237884
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678732

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59344841) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is CNS(=O)c1ccc(-c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc2C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is LUGQOAAXFJJWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-15-11-22(26-13-19(15)16-3-6-18(7-4-16)32(29)25-2)27-23(28)24(9-10-24)17-5-8-20-21(12-17)31-14-30-20/h3-8,11-13,25H,9-10,14H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.70, 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-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59344841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).