(2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C19H18N2O4S — CID 2640668

IUPAC(2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18N2O4S/c20-13-16-6-1-2-7-17(16)14-25-19(22)15-8-5-9-18(12-15)26(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,14H2
InChIKeyGXDVQGHAWHDEAV-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.70
Rot. Bonds5

About (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2640668) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2640668
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18N2O4S/c20-13-16-6-1-2-7-17(16)14-25-19(22)15-8-5-9-18(12-15)26(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,14H2
InChIKeyGXDVQGHAWHDEAV-UHFFFAOYSA-N
XLogP2.70
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2640668) is (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is N#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is GXDVQGHAWHDEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-13-16-6-1-2-7-17(16)14-25-19(22)15-8-5-9-18(12-15)26(23,24)21-10-3-4-11-21/h1-2,5-9,12H,3-4,10-11,14H2.
What are the key properties of (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 370.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2640668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).