3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

C13H20BrN3O3S — CID 115328739

IUPAC3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Br
InChIInChI=1S/C13H20BrN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2
InChIKeyXQBUJYCLWHEIOG-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.03
Rot. Bonds6

About 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide

3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (PubChem CID 115328739) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
PubChem CID115328739
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Br
InChIInChI=1S/C13H20BrN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2
InChIKeyXQBUJYCLWHEIOG-UHFFFAOYSA-N
XLogP1.03
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
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

3-amino-4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348206
3-amino-4-chloro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 29266796
3-amino-4-bromo-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106324544
4-amino-2-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43256797
2-amino-5-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 60986438
4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348296
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 61106956
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
2-bromo-4,5-dimethyl-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 3138209
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
5-(aminomethyl)-1-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-sulfonamide
CID 106030588
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide (CID 115328739) is 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
The InChIKey is XQBUJYCLWHEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c14-12-3-2-11(10-13(12)15)21(18,19)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2.
What are the key properties of 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide?
3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 115328739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).