2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide

C13H14BrClN2O2S2 — CID 63402190

IUPAC2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H14BrClN2O2S2/c1-2-17(8-10-4-6-13(15)20-10)21(18,19)12-5-3-9(14)7-11(12)16/h3-7H,2,8,16H2,1H3
InChIKeyFZQGHWUMLRLWIX-UHFFFAOYSA-N
MW409.76 g/mol
LogP3.96
Rot. Bonds5

About 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide

2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide (PubChem CID 63402190) has the molecular formula C13H14BrClN2O2S2 and a molecular weight of 409.76 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
PubChem CID63402190
Molecular FormulaC13H14BrClN2O2S2
Molecular Weight409.76 g/mol
Exact Mass407.94
IUPAC Name2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H14BrClN2O2S2/c1-2-17(8-10-4-6-13(15)20-10)21(18,19)12-5-3-9(14)7-11(12)16/h3-7H,2,8,16H2,1H3
InChIKeyFZQGHWUMLRLWIX-UHFFFAOYSA-N
XLogP3.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide (CID 63402190) is 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide is CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
The InChIKey is FZQGHWUMLRLWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S2/c1-2-17(8-10-4-6-13(15)20-10)21(18,19)12-5-3-9(14)7-11(12)16/h3-7H,2,8,16H2,1H3.
What are the key properties of 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide has a molecular weight of 409.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 63402190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).