2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide

C13H21BrN2O4S — CID 61126854

IUPAC2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(CCOC)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H21BrN2O4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)13-5-4-11(14)10-12(13)15/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyFSSPPSBFNNBYBU-UHFFFAOYSA-N
MW381.29 g/mol
LogP1.70
Rot. Bonds9

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

2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 61126854) has the molecular formula C13H21BrN2O4S and a molecular weight of 381.29 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID61126854
Molecular FormulaC13H21BrN2O4S
Molecular Weight381.29 g/mol
Exact Mass380.04
IUPAC Name2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(CCOC)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H21BrN2O4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)13-5-4-11(14)10-12(13)15/h4-5,10H,3,6-9,15H2,1-2H3
InChIKeyFSSPPSBFNNBYBU-UHFFFAOYSA-N
XLogP1.70
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61444697
2-amino-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61125699
2-amino-4-bromo-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 61138879
2-amino-5-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridine-3-sulfonamide
CID 62157005
3-amino-4-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61126076
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 3-amino-4-[ethyl(2-methoxyethyl)sulfamoyl]benzoate
CID 61444348
2,4-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 47305772
2-amino-4-bromo-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43258905
4-amino-3,5-dibromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 54465252
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826
3-amino-5-bromo-N-(3-methoxypropyl)-N,2-dimethylbenzenesulfonamide
CID 114379564

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide (CID 61126854) is 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(CCOC)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is FSSPPSBFNNBYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)13-5-4-11(14)10-12(13)15/h4-5,10H,3,6-9,15H2,1-2H3.
What are the key properties of 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 381.29 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 61126854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).