methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

C20H22N2O6S — CID 1304570

IUPACmethyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-16-9-11-17(12-10-16)29(25,26)22-13-3-4-18(22)19(23)21-15-7-5-14(6-8-15)20(24)28-2/h5-12,18H,3-4,13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyUHDPCTXQXPNTOC-SFHVURJKSA-N
MW418.47 g/mol
LogP2.27
Rot. Bonds6

About methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 1304570) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID1304570
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-16-9-11-17(12-10-16)29(25,26)22-13-3-4-18(22)19(23)21-15-7-5-14(6-8-15)20(24)28-2/h5-12,18H,3-4,13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyUHDPCTXQXPNTOC-SFHVURJKSA-N
XLogP2.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922
methyl 4-[[2-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 27443569
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 40924039
(2S)-1-(4-methoxyphenyl)sulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 41228120
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
1-(4-acetylphenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-2-carboxamide
CID 55333838
methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 41024765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (CID 1304570) is methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is UHDPCTXQXPNTOC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-16-9-11-17(12-10-16)29(25,26)22-13-3-4-18(22)19(23)21-15-7-5-14(6-8-15)20(24)28-2/h5-12,18H,3-4,13H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).