N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide

C12H19BrN2O3S — CID 43107616

IUPACN-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
SMILESCCC(NCCNS(C)(=O)=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H19BrN2O3S/c1-3-11(14-6-7-15-19(2,17)18)10-8-9(13)4-5-12(10)16/h4-5,8,11,14-16H,3,6-7H2,1-2H3
InChIKeyVSXOVIBESSOKHL-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.74
Rot. Bonds7

About N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide

N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide (PubChem CID 43107616) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
PubChem CID43107616
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC NameN-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
SMILESCCC(NCCNS(C)(=O)=O)c1cc(Br)ccc1O
InChIInChI=1S/C12H19BrN2O3S/c1-3-11(14-6-7-15-19(2,17)18)10-8-9(13)4-5-12(10)16/h4-5,8,11,14-16H,3,6-7H2,1-2H3
InChIKeyVSXOVIBESSOKHL-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
CID 104924511
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
4-bromo-2-[1-(2-but-3-enoxyethylamino)propyl]phenol
CID 104925237
N-[3-[1-(4-bromophenyl)propylamino]propyl]methanesulfonamide
CID 103776673

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide (CID 43107616) is N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide is CCC(NCCNS(C)(=O)=O)c1cc(Br)ccc1O.
What is the InChIKey of N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide?
The InChIKey is VSXOVIBESSOKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-3-11(14-6-7-15-19(2,17)18)10-8-9(13)4-5-12(10)16/h4-5,8,11,14-16H,3,6-7H2,1-2H3.
What are the key properties of N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide?
N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 43107616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).