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

C31H29N3O5S — CID 59206262

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C31H29N3O5S/c1-21-5-9-25(34-30(35)31(14-15-31)23-8-12-28-29(18-23)39-20-38-28)19-27(21)22-6-10-26(11-7-22)40(36,37)33-17-13-24-4-2-3-16-32-24/h2-12,16,18-19,33H,13-15,17,20H2,1H3,(H,34,35)
InChIKeyIFHCVOHBLLMYRS-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.98
Rot. Bonds9

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

1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 59206262) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
PubChem CID59206262
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C31H29N3O5S/c1-21-5-9-25(34-30(35)31(14-15-31)23-8-12-28-29(18-23)39-20-38-28)19-27(21)22-6-10-26(11-7-22)40(36,37)33-17-13-24-4-2-3-16-32-24/h2-12,16,18-19,33H,13-15,17,20H2,1H3,(H,34,35)
InChIKeyIFHCVOHBLLMYRS-UHFFFAOYSA-N
XLogP4.98
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(6-Aminomethyl-1-methyl-1H-indol-3-yl)-2-benzo[1,3]dioxol-5-yl-acetyl]-4-isopropyl-benzenesulfonamide
CID 22467229
2-(1,3-benzodioxol-5-yl)-2-(1-ethylindol-3-yl)-N-(4-propan-2-ylphenyl)sulfonylacetamide
CID 76326542
N-(4-((2-(pyridin-3-yl)piperidin-1-yl)sulfonyl)phenyl)benzo[d][1,3]dioxole-5-carboxamide
CID 3397516
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxypyridin-3-yl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205976
1-(1,3-benzodioxol-5-yl)-N-[3-(6-fluoro-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59205978
1-(1,3-benzodioxol-5-yl)-N-[3-(2-fluoro-4-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206149
N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]benzamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-[4-(methylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 157701926
N-[[4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]phenyl]methyl]benzamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(2-methoxy-3-pyridinyl)-4-methylphenyl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-2,2-dimethyl-N-[4-methyl-3-[4-(methylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 162074794
N-[2-(1,3-benzodioxol-5-yl)-3,3-diphenylpropyl]-2-pyridin-2-ylacetamide
CID 9933477
3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
CID 11549003
3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]propanamide
CID 11585223
(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
CID 11671707

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide (CID 59206262) is 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCCc2ccccn2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is IFHCVOHBLLMYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-21-5-9-25(34-30(35)31(14-15-31)23-8-12-28-29(18-23)39-20-38-28)19-27(21)22-6-10-26(11-7-22)40(36,37)33-17-13-24-4-2-3-16-32-24/h2-12,16,18-19,33H,13-15,17,20H2,1H3,(H,34,35).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.98, 9 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-(2-pyridin-2-ylethylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59206262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).