[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

C21H26N2O5S — CID 55463158

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-7-8-17(11-15(14)2)20(24)16(3)28-21(25)19-12-18(13-22(19)4)29(26,27)23-9-5-6-10-23/h7-8,11-13,16H,5-6,9-10H2,1-4H3
InChIKeyFOGHSJVFVQGVMC-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.85
Rot. Bonds6

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (PubChem CID 55463158) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
PubChem CID55463158
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-7-8-17(11-15(14)2)20(24)16(3)28-21(25)19-12-18(13-22(19)4)29(26,27)23-9-5-6-10-23/h7-8,11-13,16H,5-6,9-10H2,1-4H3
InChIKeyFOGHSJVFVQGVMC-UHFFFAOYSA-N
XLogP2.85
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102862
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463160
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685
(2,5-dimethylphenyl)methyl 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 55463542
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525294
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
N-[5-(ethylcarbamoyl)-2-methylphenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55782759
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate (CID 55463158) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is FOGHSJVFVQGVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-7-8-17(11-15(14)2)20(24)16(3)28-21(25)19-12-18(13-22(19)4)29(26,27)23-9-5-6-10-23/h7-8,11-13,16H,5-6,9-10H2,1-4H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 55463158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).