2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide

C13H21Br2N3O2S — CID 102991009

IUPAC2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C13H21Br2N3O2S/c1-4-18(7-5-6-17(2)3)21(19,20)13-11(15)8-10(14)9-12(13)16/h8-9H,4-7,16H2,1-3H3
InChIKeySNGWXBDNPAUPGW-UHFFFAOYSA-N
MW443.21 g/mol
LogP2.76
Rot. Bonds7

About 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide

2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide (PubChem CID 102991009) has the molecular formula C13H21Br2N3O2S and a molecular weight of 443.21 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
PubChem CID102991009
Molecular FormulaC13H21Br2N3O2S
Molecular Weight443.21 g/mol
Exact Mass440.97
IUPAC Name2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
SMILESCCN(CCCN(C)C)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C13H21Br2N3O2S/c1-4-18(7-5-6-17(2)3)21(19,20)13-11(15)8-10(14)9-12(13)16/h8-9H,4-7,16H2,1-3H3
InChIKeySNGWXBDNPAUPGW-UHFFFAOYSA-N
XLogP2.76
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 52.76
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-4,6-dibromo-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 61111099
2-amino-4,6-dibromo-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197612
2-amino-4,6-dibromo-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107397026
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
2-amino-4,6-dibromo-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 61138969
4-amino-2,6-dibromo-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880030
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
2-amino-4,6-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61127636
2-amino-4,6-dibromo-N-[2-[ethyl(methyl)amino]ethyl]benzenesulfonamide
CID 62635948
4-amino-2,6-dibromo-N,N-diethylbenzenesulfonamide
CID 43256888
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide (CID 102991009) is 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide is CCN(CCCN(C)C)S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
The InChIKey is SNGWXBDNPAUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3O2S/c1-4-18(7-5-6-17(2)3)21(19,20)13-11(15)8-10(14)9-12(13)16/h8-9H,4-7,16H2,1-3H3.
What are the key properties of 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide?
2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide has a molecular weight of 443.21 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 102991009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).