3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid

C11H7BrClNO5S2 — CID 66799929

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(Br)c(Cl)s2)c1O
InChIInChI=1S/C11H7BrClNO5S2/c12-6-4-8(20-10(6)13)21(18,19)14-7-3-1-2-5(9(7)15)11(16)17/h1-4,14-15H,(H,16,17)
InChIKeyIVKMILAJYLCODN-UHFFFAOYSA-N
MW412.67 g/mol
LogP3.37
Rot. Bonds4

About 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid

3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 66799929) has the molecular formula C11H7BrClNO5S2 and a molecular weight of 412.67 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
PubChem CID66799929
Molecular FormulaC11H7BrClNO5S2
Molecular Weight412.67 g/mol
Exact Mass410.86
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cc(Br)c(Cl)s2)c1O
InChIInChI=1S/C11H7BrClNO5S2/c12-6-4-8(20-10(6)13)21(18,19)14-7-3-1-2-5(9(7)15)11(16)17/h1-4,14-15H,(H,16,17)
InChIKeyIVKMILAJYLCODN-UHFFFAOYSA-N
XLogP3.37
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.37
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-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 161390191
3-[[5-chloro-4-(2,5-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 66799807
3-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833131
3-[(5-cyanothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid
CID 106265871
2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 104833093
3-[(2-bromophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833074
3-[(4-bromophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 104833135
5-bromo-N-(3-chloro-2-hydroxyphenyl)-4-methylthiophene-2-sulfonamide
CID 79933842
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoic acid
CID 43090882
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-4-chlorobenzoic acid
CID 80577224
4-chloro-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]benzoic acid
CID 103099599
4-bromo-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 2810852

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid (CID 66799929) is 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cc(Br)c(Cl)s2)c1O.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is IVKMILAJYLCODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO5S2/c12-6-4-8(20-10(6)13)21(18,19)14-7-3-1-2-5(9(7)15)11(16)17/h1-4,14-15H,(H,16,17).
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid?
3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 412.67 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 66799929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).