methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate

C20H22N2O6S — CID 7595375

IUPACmethyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-20(24)15-6-4-14(5-7-15)13-28-18-9-8-16(12-17(18)19(21)23)29(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H2,21,23)
InChIKeyJKXXTOWAXVYCCK-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.94
Rot. Bonds7

About methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate

methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate (PubChem CID 7595375) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
PubChem CID7595375
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-20(24)15-6-4-14(5-7-15)13-28-18-9-8-16(12-17(18)19(21)23)29(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H2,21,23)
InChIKeyJKXXTOWAXVYCCK-UHFFFAOYSA-N
XLogP1.94
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate with MolForge

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Related Compounds

5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
2-[(4,6-diamino-1,3,5-triazin-2-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 16601995
methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
CID 67107392
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
2-[(2-chloro-6-fluorophenyl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7802215
2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30328873
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
2-(2-anilino-2-oxoethoxy)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595381
(4-methoxycarbonylphenyl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4263507
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 17446305
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 25480854
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate?
The IUPAC name of methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate (CID 7595375) is methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate is COC(=O)c1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)cc1.
What is the InChIKey of methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate?
The InChIKey is JKXXTOWAXVYCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-20(24)15-6-4-14(5-7-15)13-28-18-9-8-16(12-17(18)19(21)23)29(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H2,21,23).
What are the key properties of methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate?
methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate has a molecular weight of 418.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate is sourced from PubChem (CID 7595375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).