5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid

C12H11BrN2O4S2 — CID 63116575

IUPAC5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccc(N)cc1C(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O4S2/c1-15(21(18,19)11-5-4-10(13)20-11)9-3-2-7(14)6-8(9)12(16)17/h2-6H,14H2,1H3,(H,16,17)
InChIKeyZAXPBPJTJKKRLO-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.62
Rot. Bonds4

About 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid

5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid (PubChem CID 63116575) has the molecular formula C12H11BrN2O4S2 and a molecular weight of 391.27 g/mol. Its IUPAC name is 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid
PubChem CID63116575
Molecular FormulaC12H11BrN2O4S2
Molecular Weight391.27 g/mol
Exact Mass389.93
IUPAC Name5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid
SMILESCN(c1ccc(N)cc1C(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O4S2/c1-15(21(18,19)11-5-4-10(13)20-11)9-3-2-7(14)6-8(9)12(16)17/h2-6H,14H2,1H3,(H,16,17)
InChIKeyZAXPBPJTJKKRLO-UHFFFAOYSA-N
XLogP2.62
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid (CID 63116575) is 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid is CN(c1ccc(N)cc1C(=O)O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
The InChIKey is ZAXPBPJTJKKRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S2/c1-15(21(18,19)11-5-4-10(13)20-11)9-3-2-7(14)6-8(9)12(16)17/h2-6H,14H2,1H3,(H,16,17).
What are the key properties of 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid?
5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid has a molecular weight of 391.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-bromothiophen-2-yl)sulfonyl-methylamino]benzoic acid is sourced from PubChem (CID 63116575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).