5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide

C12H13BrN2O3S2 — CID 61128154

IUPAC5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O3S2/c1-18-10-4-2-8(14)6-11(10)20(16,17)15-7-9-3-5-12(13)19-9/h2-6,15H,7,14H2,1H3
InChIKeyLPOCBCRVRHPUOF-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.58
Rot. Bonds5

About 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide

5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 61128154) has the molecular formula C12H13BrN2O3S2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID61128154
Molecular FormulaC12H13BrN2O3S2
Molecular Weight377.29 g/mol
Exact Mass375.96
IUPAC Name5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O3S2/c1-18-10-4-2-8(14)6-11(10)20(16,17)15-7-9-3-5-12(13)19-9/h2-6,15H,7,14H2,1H3
InChIKeyLPOCBCRVRHPUOF-UHFFFAOYSA-N
XLogP2.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.58
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-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide (CID 61128154) is 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide is COc1ccc(N)cc1S(=O)(=O)NCc1ccc(Br)s1.
What is the InChIKey of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is LPOCBCRVRHPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S2/c1-18-10-4-2-8(14)6-11(10)20(16,17)15-7-9-3-5-12(13)19-9/h2-6,15H,7,14H2,1H3.
What are the key properties of 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide?
5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 377.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 61128154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).