(2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C20H23NO4S — CID 2509130

IUPAC(2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C)c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H23NO4S/c1-15-8-9-16(2)18(12-15)14-25-20(22)17-6-5-7-19(13-17)26(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyOJTCIRKLUAYYRD-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.44
Rot. Bonds5

About (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2509130) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2509130
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C)c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C20H23NO4S/c1-15-8-9-16(2)18(12-15)14-25-20(22)17-6-5-7-19(13-17)26(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3
InChIKeyOJTCIRKLUAYYRD-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2509130) is (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is Cc1ccc(C)c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is OJTCIRKLUAYYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-8-9-16(2)18(12-15)14-25-20(22)17-6-5-7-19(13-17)26(23,24)21-10-3-4-11-21/h5-9,12-13H,3-4,10-11,14H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2509130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).