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

C13H14Br2N2O2S2 — CID 63402277

IUPAC2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H14Br2N2O2S2/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
InChIKeyYNKGEOUZPNCQPX-UHFFFAOYSA-N
MW454.21 g/mol
LogP4.07
Rot. Bonds5

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

2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide (PubChem CID 63402277) has the molecular formula C13H14Br2N2O2S2 and a molecular weight of 454.21 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
PubChem CID63402277
Molecular FormulaC13H14Br2N2O2S2
Molecular Weight454.21 g/mol
Exact Mass451.89
IUPAC Name2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H14Br2N2O2S2/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
InChIKeyYNKGEOUZPNCQPX-UHFFFAOYSA-N
XLogP4.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 63402190
2-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61444697
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide
CID 60652378
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 61126736
2-amino-4-bromo-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61138879
2-amino-5-bromo-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61106070
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 9301903
2-amino-4-bromo-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257152
2-amino-N-benzyl-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 113226086
2-amino-5-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61139950
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide (CID 63402277) is 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide is CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
The InChIKey is YNKGEOUZPNCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S2/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-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide?
2-amino-4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide has a molecular weight of 454.21 g/mol, XLogP of 4.07, 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-bromothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 63402277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).