(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

C19H18N2O4S — CID 2673301

IUPAC(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C19H18N2O4S/c20-13-15-3-5-16(6-4-15)14-25-19(22)17-7-9-18(10-8-17)26(23,24)21-11-1-2-12-21/h3-10H,1-2,11-12,14H2
InChIKeyLBKAREWFPZYNHB-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.70
Rot. Bonds5

About (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate

(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2673301) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2673301
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C19H18N2O4S/c20-13-15-3-5-16(6-4-15)14-25-19(22)17-7-9-18(10-8-17)26(23,24)21-11-1-2-12-21/h3-10H,1-2,11-12,14H2
InChIKeyLBKAREWFPZYNHB-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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Related Compounds

(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
(4-cyanophenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2673251
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2673301) is (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is N#Cc1ccc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is LBKAREWFPZYNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-13-15-3-5-16(6-4-15)14-25-19(22)17-7-9-18(10-8-17)26(23,24)21-11-1-2-12-21/h3-10H,1-2,11-12,14H2.
What are the key properties of (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate?
(4-cyanophenyl)methyl 4-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 (4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2673301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).