3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid

C21H12ClF2NO5S2 — CID 146545726

IUPAC3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1
InChIInChI=1S/C21H12ClF2NO5S2/c22-13-5-11(21(27)28)7-19(20(13)26)32(29,30)25-16-8-12(14(23)9-15(16)24)18-6-10-3-1-2-4-17(10)31-18/h1-9,25-26H,(H,27,28)
InChIKeyRMAJVMKLZMYCTN-UHFFFAOYSA-N
MW495.91 g/mol
LogP5.70
Rot. Bonds5

About 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid

3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid (PubChem CID 146545726) has the molecular formula C21H12ClF2NO5S2 and a molecular weight of 495.91 g/mol. Its IUPAC name is 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid
PubChem CID146545726
Molecular FormulaC21H12ClF2NO5S2
Molecular Weight495.91 g/mol
Exact Mass494.98
IUPAC Name3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid
SMILESO=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1
InChIInChI=1S/C21H12ClF2NO5S2/c22-13-5-11(21(27)28)7-19(20(13)26)32(29,30)25-16-8-12(14(23)9-15(16)24)18-6-10-3-1-2-4-17(10)31-18/h1-9,25-26H,(H,27,28)
InChIKeyRMAJVMKLZMYCTN-UHFFFAOYSA-N
XLogP5.70
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.91
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid?
The IUPAC name of 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid (CID 146545726) is 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid is O=C(O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3cc4ccccc4s3)c(F)cc2F)c1.
What is the InChIKey of 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid?
The InChIKey is RMAJVMKLZMYCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2NO5S2/c22-13-5-11(21(27)28)7-19(20(13)26)32(29,30)25-16-8-12(14(23)9-15(16)24)18-6-10-3-1-2-4-17(10)31-18/h1-9,25-26H,(H,27,28).
What are the key properties of 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid?
3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid has a molecular weight of 495.91 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzothiophen-2-yl)-2,4-difluorophenyl]sulfamoyl]-5-chloro-4-hydroxybenzoic acid is sourced from PubChem (CID 146545726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).