methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate

C22H26N2O6S — CID 100566364

IUPACmethyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1
InChIInChI=1S/C22H26N2O6S/c1-29-20-11-10-19(31(27,28)24-13-3-4-14-24)15-17(20)7-12-21(25)23-18-8-5-16(6-9-18)22(26)30-2/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3,(H,23,25)
InChIKeyCMFHVYYXNFQODE-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.84
Rot. Bonds8

About methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate

methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate (PubChem CID 100566364) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate
PubChem CID100566364
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namemethyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1
InChIInChI=1S/C22H26N2O6S/c1-29-20-11-10-19(31(27,28)24-13-3-4-14-24)15-17(20)7-12-21(25)23-18-8-5-16(6-9-18)22(26)30-2/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3,(H,23,25)
InChIKeyCMFHVYYXNFQODE-UHFFFAOYSA-N
XLogP2.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 100575909
N-(3-acetylphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100526473
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(3-methylphenyl)propanamide
CID 100504157
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide
CID 100766357
N-(2,4-dimethoxyphenyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100718511
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(2-methylphenyl)propanamide
CID 100747000
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-naphthalen-1-ylpropanamide
CID 100730114
N-(2-bromophenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100511227
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-pentan-3-ylpropanamide
CID 100725262
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-pentan-2-ylpropanamide
CID 133265330
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-(2-phenylsulfanylphenyl)propanamide
CID 100617845
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methoxyphenyl)propanamide
CID 55370121

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate (CID 100566364) is methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1.
What is the InChIKey of methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate?
The InChIKey is CMFHVYYXNFQODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-29-20-11-10-19(31(27,28)24-13-3-4-14-24)15-17(20)7-12-21(25)23-18-8-5-16(6-9-18)22(26)30-2/h5-6,8-11,15H,3-4,7,12-14H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate?
methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate has a molecular weight of 446.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]benzoate is sourced from PubChem (CID 100566364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).