[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C20H25N3O6S — CID 16573010

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIInChI=1S/C20H25N3O6S/c1-22-13-17(30(26,27)23-8-3-4-9-23)11-18(22)20(25)29-14-19(24)21-12-15-6-5-7-16(10-15)28-2/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3,(H,21,24)
InChIKeyUSHLRHCDHVGRJG-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.29
Rot. Bonds8

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 16573010) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID16573010
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCOc1cccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1
InChIInChI=1S/C20H25N3O6S/c1-22-13-17(30(26,27)23-8-3-4-9-23)11-18(22)20(25)29-14-19(24)21-12-15-6-5-7-16(10-15)28-2/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3,(H,21,24)
InChIKeyUSHLRHCDHVGRJG-UHFFFAOYSA-N
XLogP1.29
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988206
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525470
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 26988315
3-[5-(azepan-1-ylsulfonyl)indol-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 46278542
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
N-[(3-methoxyphenyl)methyl]-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34376886
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960612

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 16573010) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is COc1cccc(CNC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is USHLRHCDHVGRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-22-13-17(30(26,27)23-8-3-4-9-23)11-18(22)20(25)29-14-19(24)21-12-15-6-5-7-16(10-15)28-2/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3,(H,21,24).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 16573010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).