4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide

C13H16BrN3O2S2 — CID 82902613

IUPAC4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(NCc2sccc2Br)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-2-17-21(18,19)9-3-4-11(15)12(7-9)16-8-13-10(14)5-6-20-13/h3-7,16-17H,2,8,15H2,1H3
InChIKeyAWBXEEJLJSFZHD-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.00
Rot. Bonds6

About 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide

4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide (PubChem CID 82902613) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide
PubChem CID82902613
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(NCc2sccc2Br)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-2-17-21(18,19)9-3-4-11(15)12(7-9)16-8-13-10(14)5-6-20-13/h3-7,16-17H,2,8,15H2,1H3
InChIKeyAWBXEEJLJSFZHD-UHFFFAOYSA-N
XLogP3.00
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.00
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

4-amino-N-ethyl-3-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 82899224
4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 106379435
2-N-[(3-bromothiophen-2-yl)methyl]-4-chlorobenzene-1,2-diamine
CID 115469151
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311
4-amino-3-[2-(dimethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 82900023
4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090
2-[2-amino-5-(ethylsulfamoyl)anilino]-N-ethylacetamide
CID 82899334
4-amino-3-(2-ethoxyethylamino)-N-ethylbenzenesulfonamide
CID 82898095
4-amino-N-ethyl-3-[(2-methylthiolan-2-yl)methylamino]benzenesulfonamide
CID 82902157
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
4-amino-N-ethyl-3-[(2-ethyl-4-hydroxybutyl)amino]benzenesulfonamide
CID 82902466
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
CID 107845638

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide (CID 82902613) is 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(NCc2sccc2Br)c1.
What is the InChIKey of 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide?
The InChIKey is AWBXEEJLJSFZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-2-17-21(18,19)9-3-4-11(15)12(7-9)16-8-13-10(14)5-6-20-13/h3-7,16-17H,2,8,15H2,1H3.
What are the key properties of 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide?
4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 82902613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).