3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide

C13H15BrN2O2S2 — CID 114379338

IUPAC3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCc1ccsc1
InChIInChI=1S/C13H15BrN2O2S2/c1-9-12(15)6-11(14)7-13(9)20(17,18)16-4-2-10-3-5-19-8-10/h3,5-8,16H,2,4,15H2,1H3
InChIKeyVNKZMRHAVBBZOU-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.92
Rot. Bonds5

About 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide

3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide (PubChem CID 114379338) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
PubChem CID114379338
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NCCc1ccsc1
InChIInChI=1S/C13H15BrN2O2S2/c1-9-12(15)6-11(14)7-13(9)20(17,18)16-4-2-10-3-5-19-8-10/h3,5-8,16H,2,4,15H2,1H3
InChIKeyVNKZMRHAVBBZOU-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 114625464
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049882
2-amino-5-fluoro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 61474979
3-amino-4-fluoro-2,6-dimethyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 107325755
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
2-methyl-3-(methylaminomethyl)-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106050066
2-methyl-5-(methylaminomethyl)-N-(2-thiophen-3-ylethyl)thiophene-3-sulfonamide
CID 106049842
2-bromo-5-(ethylaminomethyl)-N-(2-thiophen-3-ylethyl)thiophene-3-sulfonamide
CID 106050019
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807
3-amino-5-bromo-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106392493
4-amino-N-(2-thiophen-3-ylethyl)thiophene-2-sulfonamide
CID 54953251
3-amino-5-bromo-N-(4-hydroxypentyl)-2-methylbenzenesulfonamide
CID 106119259

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide (CID 114379338) is 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NCCc1ccsc1.
What is the InChIKey of 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
The InChIKey is VNKZMRHAVBBZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-9-12(15)6-11(14)7-13(9)20(17,18)16-4-2-10-3-5-19-8-10/h3,5-8,16H,2,4,15H2,1H3.
What are the key properties of 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide?
3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide has a molecular weight of 375.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 114379338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).