N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide

C12H13BrN2O3S2 — CID 61457857

IUPACN-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide
SMILESNc1ccc(C(O)CNS(=O)(=O)c2sccc2Br)cc1
InChIInChI=1S/C12H13BrN2O3S2/c13-10-5-6-19-12(10)20(17,18)15-7-11(16)8-1-3-9(14)4-2-8/h1-6,11,15-16H,7,14H2
InChIKeyKTNJIZBGWUYBPX-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.10
Rot. Bonds5

About N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide

N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide (PubChem CID 61457857) has the molecular formula C12H13BrN2O3S2 and a molecular weight of 377.29 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide
PubChem CID61457857
Molecular FormulaC12H13BrN2O3S2
Molecular Weight377.29 g/mol
Exact Mass375.96
IUPAC NameN-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide
SMILESNc1ccc(C(O)CNS(=O)(=O)c2sccc2Br)cc1
InChIInChI=1S/C12H13BrN2O3S2/c13-10-5-6-19-12(10)20(17,18)15-7-11(16)8-1-3-9(14)4-2-8/h1-6,11,15-16H,7,14H2
InChIKeyKTNJIZBGWUYBPX-UHFFFAOYSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-cyclopropylethyl)-3-bromothiophene-2-sulfonamide
CID 115301357
N-[2-(4-aminophenyl)-2-hydroxyethyl]ethanesulfonamide
CID 43461540
2-[(3-bromothiophen-2-yl)sulfonylamino]ethanethioamide
CID 61457900
3-bromo-N-ethylthiophene-2-sulfonamide
CID 61072476
N-[2-(4-aminophenyl)-2-hydroxyethyl]pyridine-3-sulfonamide
CID 43461535
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 43461531
N-(2-amino-2-ethylbutyl)-3-bromothiophene-2-sulfonamide
CID 84591422
3-bromo-N-(cyanomethyl)thiophene-2-sulfonamide
CID 61458188
N-(4-amino-2-methylphenyl)-3-bromothiophene-2-sulfonamide
CID 54947088
3-bromo-N-(5-hydroxy-4-methylpentyl)thiophene-2-sulfonamide
CID 103858901
methyl 2-[[2-(4-aminophenyl)-2-hydroxyethyl]sulfamoyl]propanoate
CID 61458401
3-bromo-N-[2-(2-hydroxyethoxy)ethyl]thiophene-2-sulfonamide
CID 61456223

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide (CID 61457857) is N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide is Nc1ccc(C(O)CNS(=O)(=O)c2sccc2Br)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide?
The InChIKey is KTNJIZBGWUYBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S2/c13-10-5-6-19-12(10)20(17,18)15-7-11(16)8-1-3-9(14)4-2-8/h1-6,11,15-16H,7,14H2.
What are the key properties of N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide?
N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide has a molecular weight of 377.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)-2-hydroxyethyl]-3-bromothiophene-2-sulfonamide is sourced from PubChem (CID 61457857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).