methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate

C26H28N2O7S2 — CID 90980064

IUPACmethyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(C)c1OC(=O)CO
InChIInChI=1S/C26H28N2O7S2/c1-17-23(35-22(30)16-29)25(26(31)34-2)36-24(17)18-7-6-8-20(15-18)27-19-11-13-28(14-12-19)37(32,33)21-9-4-3-5-10-21/h3-10,15,19,27,29H,11-14,16H2,1-2H3
InChIKeyFSUBLZGXQGEEOI-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.67
Rot. Bonds8

About methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate

methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate (PubChem CID 90980064) has the molecular formula C26H28N2O7S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate
PubChem CID90980064
Molecular FormulaC26H28N2O7S2
Molecular Weight544.65 g/mol
Exact Mass544.13
IUPAC Namemethyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(C)c1OC(=O)CO
InChIInChI=1S/C26H28N2O7S2/c1-17-23(35-22(30)16-29)25(26(31)34-2)36-24(17)18-7-6-8-20(15-18)27-19-11-13-28(14-12-19)37(32,33)21-9-4-3-5-10-21/h3-10,15,19,27,29H,11-14,16H2,1-2H3
InChIKeyFSUBLZGXQGEEOI-UHFFFAOYSA-N
XLogP3.67
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

4-[4-[3-[5-methoxycarbonyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophen-2-yl]anilino]piperidin-1-yl]sulfonylbenzoic acid
CID 68833743
methyl 4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[3-[[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylate
CID 68834613
3-(carboxymethoxy)-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68836012
3-(carboxymethoxy)-5-[3-[[1-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperidin-4-yl]amino]phenyl]-4-methylthiophene-2-carboxylic acid
CID 68835039
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-2-propan-2-yloxycarbonylthiophen-3-yl]oxyacetic acid
CID 68832675
2-[5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-2-(cyclohexylmethoxycarbonyl)-4-methylthiophen-3-yl]oxyacetic acid
CID 68837687
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-3-(2-cyclohexyloxy-2-oxoethoxy)-4-methylthiophene-2-carboxylic acid
CID 68835103
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-methyl-3-[2-(2-methylpropoxy)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 68835361
methyl 4-bromo-5-[3-[(1-ethylsulfonylpiperidin-4-yl)amino]phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68834879
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
CID 68833282
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68837556
propan-2-yl 3-acetyloxy-5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-chlorothiophene-2-carboxylate
CID 91036296

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate (CID 90980064) is methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)c2)c(C)c1OC(=O)CO.
What is the InChIKey of methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate?
The InChIKey is FSUBLZGXQGEEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7S2/c1-17-23(35-22(30)16-29)25(26(31)34-2)36-24(17)18-7-6-8-20(15-18)27-19-11-13-28(14-12-19)37(32,33)21-9-4-3-5-10-21/h3-10,15,19,27,29H,11-14,16H2,1-2H3.
What are the key properties of methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate?
methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]phenyl]-3-(2-hydroxyacetyl)oxy-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 90980064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).