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

C12H19BrN2O4S — CID 115328826

IUPAC3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H19BrN2O4S/c1-18-7-5-15(6-8-19-2)20(16,17)10-3-4-11(13)12(14)9-10/h3-4,9H,5-8,14H2,1-2H3
InChIKeyQHNVHYBGPWARFZ-UHFFFAOYSA-N
MW367.27 g/mol
LogP1.31
Rot. Bonds8

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

3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide (PubChem CID 115328826) has the molecular formula C12H19BrN2O4S and a molecular weight of 367.27 g/mol. Its IUPAC name is 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
PubChem CID115328826
Molecular FormulaC12H19BrN2O4S
Molecular Weight367.27 g/mol
Exact Mass366.02
IUPAC Name3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C12H19BrN2O4S/c1-18-7-5-15(6-8-19-2)20(16,17)10-3-4-11(13)12(14)9-10/h3-4,9H,5-8,14H2,1-2H3
InChIKeyQHNVHYBGPWARFZ-UHFFFAOYSA-N
XLogP1.31
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 51.31
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

4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 54465252
3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126076
4-amino-3-methoxy-N-(2-methoxyethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 81441653
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 103697572
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 113317285
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
2-[(3-amino-4-bromophenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 115328962
3-amino-4-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 115328827
N-(3-aminopropyl)-N-(2-methoxyethyl)-3,4-dimethylbenzenesulfonamide
CID 63287373
3-amino-4-bromo-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115328994
4-amino-3-bromo-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 62058154

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide (CID 115328826) is 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
The InChIKey is QHNVHYBGPWARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S/c1-18-7-5-15(6-8-19-2)20(16,17)10-3-4-11(13)12(14)9-10/h3-4,9H,5-8,14H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide?
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide has a molecular weight of 367.27 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 115328826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).