3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile

C21H21ClN4O4S — CID 70013983

IUPAC3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n([C@@H]3CCN(S(C)(=O)=O)C3)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-30-20-6-4-15(9-17(20)22)12-25-19-10-14(11-23)3-5-18(19)26(21(25)27)16-7-8-24(13-16)31(2,28)29/h3-6,9-10,16H,7-8,12-13H2,1-2H3/t16-/m1/s1
InChIKeyJIZKLSKJBRTUTB-MRXNPFEDSA-N
MW460.94 g/mol
LogP2.59
Rot. Bonds5

About 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile

3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile (PubChem CID 70013983) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
PubChem CID70013983
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile
SMILESCOc1ccc(Cn2c(=O)n([C@@H]3CCN(S(C)(=O)=O)C3)c3ccc(C#N)cc32)cc1Cl
InChIInChI=1S/C21H21ClN4O4S/c1-30-20-6-4-15(9-17(20)22)12-25-19-10-14(11-23)3-5-18(19)26(21(25)27)16-7-8-24(13-16)31(2,28)29/h3-6,9-10,16H,7-8,12-13H2,1-2H3/t16-/m1/s1
InChIKeyJIZKLSKJBRTUTB-MRXNPFEDSA-N
XLogP2.59
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile (CID 70013983) is 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile is COc1ccc(Cn2c(=O)n([C@@H]3CCN(S(C)(=O)=O)C3)c3ccc(C#N)cc32)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile?
The InChIKey is JIZKLSKJBRTUTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-30-20-6-4-15(9-17(20)22)12-25-19-10-14(11-23)3-5-18(19)26(21(25)27)16-7-8-24(13-16)31(2,28)29/h3-6,9-10,16H,7-8,12-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile?
3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile has a molecular weight of 460.94 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methyl]-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-2-oxobenzimidazole-5-carbonitrile is sourced from PubChem (CID 70013983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).