(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

C22H25NO6S — CID 2628454

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H25NO6S/c1-3-28-21-10-9-17(16(2)24)13-19(21)15-29-22(25)18-7-6-8-20(14-18)30(26,27)23-11-4-5-12-23/h6-10,13-14H,3-5,11-12,15H2,1-2H3
InChIKeySMCLCMQQCGLKLY-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.43
Rot. Bonds8

About (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2628454) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2628454
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H25NO6S/c1-3-28-21-10-9-17(16(2)24)13-19(21)15-29-22(25)18-7-6-8-20(14-18)30(26,27)23-11-4-5-12-23/h6-10,13-14H,3-5,11-12,15H2,1-2H3
InChIKeySMCLCMQQCGLKLY-UHFFFAOYSA-N
XLogP3.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699653
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
(4-bromophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2715348
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 2628454) is (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is CCOc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is SMCLCMQQCGLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-3-28-21-10-9-17(16(2)24)13-19(21)15-29-22(25)18-7-6-8-20(14-18)30(26,27)23-11-4-5-12-23/h6-10,13-14H,3-5,11-12,15H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 431.51 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2628454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).