2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine

C24H24N6O4S — CID 69007763

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)c4cn(C)cn4)C3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H24N6O4S/c1-15-4-3-5-18(26-15)23-22(16-6-7-19-20(10-16)34-14-33-19)27-24(28-23)17-8-9-30(11-17)35(31,32)21-12-29(2)13-25-21/h3-7,10,12-13,17H,8-9,11,14H2,1-2H3,(H,27,28)
InChIKeyJWWQUDKZMQCNNI-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine

2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine (PubChem CID 69007763) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine
PubChem CID69007763
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)c4cn(C)cn4)C3)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H24N6O4S/c1-15-4-3-5-18(26-15)23-22(16-6-7-19-20(10-16)34-14-33-19)27-24(28-23)17-8-9-30(11-17)35(31,32)21-12-29(2)13-25-21/h3-7,10,12-13,17H,8-9,11,14H2,1-2H3,(H,27,28)
InChIKeyJWWQUDKZMQCNNI-UHFFFAOYSA-N
XLogP3.09
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine (CID 69007763) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine is Cc1cccc(-c2[nH]c(C3CCN(S(=O)(=O)c4cn(C)cn4)C3)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine?
The InChIKey is JWWQUDKZMQCNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-15-4-3-5-18(26-15)23-22(16-6-7-19-20(10-16)34-14-33-19)27-24(28-23)17-8-9-30(11-17)35(31,32)21-12-29(2)13-25-21/h3-7,10,12-13,17H,8-9,11,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine has a molecular weight of 492.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-1H-imidazol-5-yl]-6-methylpyridine is sourced from PubChem (CID 69007763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).