2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid

C21H21NO4S2 — CID 69253918

IUPAC2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid
SMILESCC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C21H21NO4S2/c1-14(2)28(25,26)22-19-11-12-27-21(19)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-20(23)24/h3-12,14,22H,13H2,1-2H3,(H,23,24)
InChIKeyYBQWCKUMYRAMIP-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid

2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid (PubChem CID 69253918) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid
PubChem CID69253918
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid
SMILESCC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C21H21NO4S2/c1-14(2)28(25,26)22-19-11-12-27-21(19)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-20(23)24/h3-12,14,22H,13H2,1-2H3,(H,23,24)
InChIKeyYBQWCKUMYRAMIP-UHFFFAOYSA-N
XLogP4.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid (CID 69253918) is 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid is CC(C)S(=O)(=O)Nc1ccsc1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid?
The InChIKey is YBQWCKUMYRAMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-14(2)28(25,26)22-19-11-12-27-21(19)18-9-7-17(8-10-18)16-5-3-15(4-6-16)13-20(23)24/h3-12,14,22H,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid has a molecular weight of 415.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(propan-2-ylsulfonylamino)thiophen-2-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 69253918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).