4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide

C12H18Br2N2O4S — CID 54465252

IUPAC4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C12H18Br2N2O4S/c1-19-5-3-16(4-6-20-2)21(17,18)9-7-10(13)12(15)11(14)8-9/h7-8H,3-6,15H2,1-2H3
InChIKeyXEJOUMZGLGETIF-UHFFFAOYSA-N
MW446.16 g/mol
LogP2.08
Rot. Bonds8

About 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide

4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 54465252) has the molecular formula C12H18Br2N2O4S and a molecular weight of 446.16 g/mol. Its IUPAC name is 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
PubChem CID54465252
Molecular FormulaC12H18Br2N2O4S
Molecular Weight446.16 g/mol
Exact Mass443.94
IUPAC Name4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C12H18Br2N2O4S/c1-19-5-3-16(4-6-20-2)21(17,18)9-7-10(13)12(15)11(14)8-9/h7-8H,3-6,15H2,1-2H3
InChIKeyXEJOUMZGLGETIF-UHFFFAOYSA-N
XLogP2.08
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126854
5-amino-2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 65206601
2-amino-5-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridine-3-sulfonamide
CID 62157005
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285
2-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61444697
2-bromo-N-(2-bromoethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113468348
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340012
3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126076
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-disulfonamide
CID 61384378
4-amino-N,N-bis(2-methoxyethyl)thiophene-2-sulfonamide
CID 61300165
4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
CID 1125524

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide (CID 54465252) is 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1cc(Br)c(N)c(Br)c1.
What is the InChIKey of 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The InChIKey is XEJOUMZGLGETIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2N2O4S/c1-19-5-3-16(4-6-20-2)21(17,18)9-7-10(13)12(15)11(14)8-9/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 446.16 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 54465252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).