3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid

C17H10ClF2NO5S2 — CID 66799807

IUPAC3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3F)c(Cl)s2)c1O
InChIInChI=1S/C17H10ClF2NO5S2/c18-16-11(10-6-8(19)4-5-12(10)20)7-14(27-16)28(25,26)21-13-3-1-2-9(15(13)22)17(23)24/h1-7,21-22H,(H,23,24)
InChIKeyZCLSRXDKDSCJIV-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.55
Rot. Bonds5

About 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid

3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 66799807) has the molecular formula C17H10ClF2NO5S2 and a molecular weight of 445.85 g/mol. Its IUPAC name is 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
PubChem CID66799807
Molecular FormulaC17H10ClF2NO5S2
Molecular Weight445.85 g/mol
Exact Mass444.97
IUPAC Name3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3F)c(Cl)s2)c1O
InChIInChI=1S/C17H10ClF2NO5S2/c18-16-11(10-6-8(19)4-5-12(10)20)7-14(27-16)28(25,26)21-13-3-1-2-9(15(13)22)17(23)24/h1-7,21-22H,(H,23,24)
InChIKeyZCLSRXDKDSCJIV-UHFFFAOYSA-N
XLogP4.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-{[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}-2-hydroxybenzoic acid
CID 66799978
Methyl 5-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-hydroxybenzoate
CID 66799725
5-{[(5-Chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]amino}-2-hydroxybenzoic acid
CID 66800045
3-({[5-Chloro-4-(2-hydroxyphenyl)thiophen-2-yl]sulfonyl}amino)-2-hydroxybenzoic acid
CID 66800076
Methyl 4-({[5-chloro-4-(5-fluoro-2-hydroxyphenyl)-2-thienyl]sulfonyl}amino)-2-hydroxybenzoate
CID 89648770
4-{[(5-Chloro-4-phenyl-2-thienyl)sulfonyl]amino}-2-hydroxybenzoic acid
CID 56595896
Methyl 4-({[5-chloro-4-(2,5-difluorophenyl)-2-thienyl]sulfonyl}amino)-2-hydroxybenzoate
CID 71612291
Methyl 4-({[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonyl}amino)-2-hydroxybenzoate trifluoroacetate
CID 89648295
4-[[5-Chloro-4-(3-fluoro-4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 56595950
4-[[4-(4-Aminophenyl)-5-chlorothiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 56595952
3-[(3,4-Difluorophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 68002566
4-[[5-Chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 68002654

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid (CID 66799807) is 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cc(-c3cc(F)ccc3F)c(Cl)s2)c1O.
What is the InChIKey of 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is ZCLSRXDKDSCJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO5S2/c18-16-11(10-6-8(19)4-5-12(10)20)7-14(27-16)28(25,26)21-13-3-1-2-9(15(13)22)17(23)24/h1-7,21-22H,(H,23,24).
What are the key properties of 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid?
3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 445.85 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 66799807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).