5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

C25H25BrN2O7S2 — CID 11786814

IUPAC5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIInChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
InChIKeyFEPAAIQAIYOLJA-UHFFFAOYSA-N
MW609.52 g/mol
LogP4.75
Rot. Bonds10

About 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 11786814) has the molecular formula C25H25BrN2O7S2 and a molecular weight of 609.52 g/mol. Its IUPAC name is 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID11786814
Molecular FormulaC25H25BrN2O7S2
Molecular Weight609.52 g/mol
Exact Mass608.03
IUPAC Name5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIInChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
InChIKeyFEPAAIQAIYOLJA-UHFFFAOYSA-N
XLogP4.75
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.52
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 11786814) is 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br.
What is the InChIKey of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is FEPAAIQAIYOLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32).
What are the key properties of 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid?
5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 609.52 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-benzylsulfonylpiperidin-4-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 11786814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).