4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide

C27H28N2O5S — CID 58347047

IUPAC4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C27H28N2O5S/c1-26(2,3)29-35(31,32)21-10-7-18(8-11-21)22-6-4-5-20(28-22)16-25(30)27(13-14-27)19-9-12-23-24(15-19)34-17-33-23/h4-12,15,29H,13-14,16-17H2,1-3H3
InChIKeyOBJWSDLPCJGCGF-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.40
Rot. Bonds7

About 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide (PubChem CID 58347047) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide
PubChem CID58347047
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIInChI=1S/C27H28N2O5S/c1-26(2,3)29-35(31,32)21-10-7-18(8-11-21)22-6-4-5-20(28-22)16-25(30)27(13-14-27)19-9-12-23-24(15-19)34-17-33-23/h4-12,15,29H,13-14,16-17H2,1-3H3
InChIKeyOBJWSDLPCJGCGF-UHFFFAOYSA-N
XLogP4.40
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide;molecular hydrogen
CID 157428692
4-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]sulfonylamino]-3-hydroxybutanoic acid
CID 58347266
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
CID 58347157
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide;molecular hydrogen
CID 159460411
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen
CID 158766887
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethanone
CID 58347329
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(2-methylpropyl)phenyl]-2-pyridinyl]ethanone
CID 58346986
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-methyl-5-(2-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-methylphenyl)-2-pyridinyl]ethanone;3-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methyl-3-pyridinyl]-N-methylbenzamide;4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-(1,3-dihydroxy-2-methylpropan-2-yl)benzenesulfonamide;molecular hydrogen
CID 158549142
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]benzoic acid
CID 58347322
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxyethylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 160965327
1-(1,3-benzodioxol-5-yl)-N-[6-[4-(2-hydroxybutylsulfamoyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166210
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2R)-1-hydroxypentan-2-yl]sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344860

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide (CID 58347047) is 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1.
What is the InChIKey of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is OBJWSDLPCJGCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-26(2,3)29-35(31,32)21-10-7-18(8-11-21)22-6-4-5-20(28-22)16-25(30)27(13-14-27)19-9-12-23-24(15-19)34-17-33-23/h4-12,15,29H,13-14,16-17H2,1-3H3.
What are the key properties of 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide?
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 492.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 58347047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).