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

C23H20N2O5S — CID 16678732

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1
InChIInChI=1S/C23H20N2O5S/c1-31(27,28)18-6-2-15(3-7-18)16-4-9-21(24-13-16)25-22(26)23(10-11-23)17-5-8-19-20(12-17)30-14-29-19/h2-9,12-13H,10-11,14H2,1H3,(H,24,25,26)
InChIKeyCBDMQCSTMVRPLH-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.55
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 16678732) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID16678732
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1
InChIInChI=1S/C23H20N2O5S/c1-31(27,28)18-6-2-15(3-7-18)16-4-9-21(24-13-16)25-22(26)23(10-11-23)17-5-8-19-20(12-17)30-14-29-19/h2-9,12-13H,10-11,14H2,1H3,(H,24,25,26)
InChIKeyCBDMQCSTMVRPLH-UHFFFAOYSA-N
XLogP3.55
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-[4-[dihydroxy(methylamino)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272515
4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-pyridinyl]benzamide;molecular hydrogen
CID 161257292
1-(1,3-benzodioxol-5-yl)-N-[5-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59272539
1-(1,3-benzodioxol-5-yl)-N-[5-(3-hydroxyphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159388844
1-(1,3-benzodioxol-5-yl)-N-[5-(1H-indol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166214
CID 59206942
CID 59206942
1-(1,3-benzodioxol-5-yl)-N-[3,4-dimethyl-5-(4-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166054
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678520
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344841
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161083275
1-(1,3-benzodioxol-5-yl)-N-[3-methyl-5-(4-methylsulfinamoylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 71135943
1-(1,3-benzodioxol-5-yl)-N-[2-methyl-5-(4-methylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206827

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 16678732) is 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is CBDMQCSTMVRPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-31(27,28)18-6-2-15(3-7-18)16-4-9-21(24-13-16)25-22(26)23(10-11-23)17-5-8-19-20(12-17)30-14-29-19/h2-9,12-13H,10-11,14H2,1H3,(H,24,25,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 16678732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).