4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

C26H20F3NO5S2 — CID 66906723

IUPAC4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2sc3ccccc3c2C2CC2)cc1
InChIInChI=1S/C26H20F3NO5S2/c27-26(28,29)35-19-11-5-16(6-12-19)15-30(37(33,34)20-13-9-18(10-14-20)25(31)32)24-23(17-7-8-17)21-3-1-2-4-22(21)36-24/h1-6,9-14,17H,7-8,15H2,(H,31,32)
InChIKeyAETNLFSVAXYNAB-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.77
Rot. Bonds8

About 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid

4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (PubChem CID 66906723) has the molecular formula C26H20F3NO5S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
PubChem CID66906723
Molecular FormulaC26H20F3NO5S2
Molecular Weight547.58 g/mol
Exact Mass547.07
IUPAC Name4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2sc3ccccc3c2C2CC2)cc1
InChIInChI=1S/C26H20F3NO5S2/c27-26(28,29)35-19-11-5-16(6-12-19)15-30(37(33,34)20-13-9-18(10-14-20)25(31)32)24-23(17-7-8-17)21-3-1-2-4-22(21)36-24/h1-6,9-14,17H,7-8,15H2,(H,31,32)
InChIKeyAETNLFSVAXYNAB-UHFFFAOYSA-N
XLogP6.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-({[4-Fluoro-3-(trifluoromethyl)phenyl]methyl}(3-methyl-1-benzothiophen-2-yl)sulfamoyl)benzoic acid
CID 25138305
4-(N-(3-methylbenzo[b]thiophen-2-yl)-N-(4-(trifluoromethoxy)benzyl)sulfamoyl)benzoic acid
CID 25204519
4-[[3-Fluoro-4-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907318
4-[(3-Methyl-1-benzothiophen-2-yl)-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906671
4-[(3-Methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
4-[(3,4-Difluorophenyl)methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907371
4-[[4-(Difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907479
4-[(3-Methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfonyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907599
4-[(3-Methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907633
4-[(3-Methyl-1-benzothiophen-2-yl)-[(2,3,4,5,6-pentafluorophenyl)methyl]sulfamoyl]benzoic acid
CID 87198913
1-[(3-Methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-piperidine-4-carboxylic acid
CID 46220531
Methyl 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]sulfamoyl]benzoate
CID 57920369

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid (CID 66906723) is 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2sc3ccccc3c2C2CC2)cc1.
What is the InChIKey of 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
The InChIKey is AETNLFSVAXYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO5S2/c27-26(28,29)35-19-11-5-16(6-12-19)15-30(37(33,34)20-13-9-18(10-14-20)25(31)32)24-23(17-7-8-17)21-3-1-2-4-22(21)36-24/h1-6,9-14,17H,7-8,15H2,(H,31,32).
What are the key properties of 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid?
4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid has a molecular weight of 547.58 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66906723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).