butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

C24H30N2O6S — CID 30128164

IUPACbutyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1
InChIInChI=1S/C24H30N2O6S/c1-4-5-15-32-24(28)18-9-11-19(12-10-18)25-23(27)21-7-6-14-26(21)33(29,30)22-16-20(31-3)13-8-17(22)2/h8-13,16,21H,4-7,14-15H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyQLRGJQXXJKYVTP-NRFANRHFSA-N
MW474.58 g/mol
LogP3.75
Rot. Bonds9

About butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate

butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 30128164) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID30128164
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Namebutyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1
InChIInChI=1S/C24H30N2O6S/c1-4-5-15-32-24(28)18-9-11-19(12-10-18)25-23(27)21-7-6-14-26(21)33(29,30)22-16-20(31-3)13-8-17(22)2/h8-13,16,21H,4-7,14-15H2,1-3H3,(H,25,27)/t21-/m0/s1
InChIKeyQLRGJQXXJKYVTP-NRFANRHFSA-N
XLogP3.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 30128167
dimethyl 5-[[1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43888424
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284
(2S)-N-(9-ethylcarbazol-3-yl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30128173
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 30127874
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 30127788
propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 18230480

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate (CID 30128164) is butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(OC)ccc2C)cc1.
What is the InChIKey of butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is QLRGJQXXJKYVTP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-4-5-15-32-24(28)18-9-11-19(12-10-18)25-23(27)21-7-6-14-26(21)33(29,30)22-16-20(31-3)13-8-17(22)2/h8-13,16,21H,4-7,14-15H2,1-3H3,(H,25,27)/t21-/m0/s1.
What are the key properties of butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate?
butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 474.58 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 30128164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).