methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

C22H28N4O6S — CID 20930128

IUPACmethyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C
InChIInChI=1S/C22H28N4O6S/c1-16(27)17-5-7-18(8-6-17)25-9-11-26(12-10-25)21(28)15-24(3)33(30,31)19-13-20(22(29)32-4)23(2)14-19/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyUSVJUVUVCWVMNS-UHFFFAOYSA-N
MW476.56 g/mol
LogP0.98
Rot. Bonds7

About methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 20930128) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID20930128
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Namemethyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C
InChIInChI=1S/C22H28N4O6S/c1-16(27)17-5-7-18(8-6-17)25-9-11-26(12-10-25)21(28)15-24(3)33(30,31)19-13-20(22(29)32-4)23(2)14-19/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyUSVJUVUVCWVMNS-UHFFFAOYSA-N
XLogP0.98
TPSA109.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20930139
ethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 22515771
N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927854
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 46283934
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 55918517
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (CID 20930128) is methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cn1C.
What is the InChIKey of methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is USVJUVUVCWVMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-16(27)17-5-7-18(8-6-17)25-9-11-26(12-10-25)21(28)15-24(3)33(30,31)19-13-20(22(29)32-4)23(2)14-19/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 20930128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).