2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide

C12H21BrN4O3S — CID 106338803

IUPAC2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCCCCn1ncc(NCCS(=O)(=O)N(C)C)c(Br)c1=O
InChIInChI=1S/C12H21BrN4O3S/c1-4-5-7-17-12(18)11(13)10(9-15-17)14-6-8-21(19,20)16(2)3/h9,14H,4-8H2,1-3H3
InChIKeyNXJBBUYKZRDWBY-UHFFFAOYSA-N
MW381.30 g/mol
LogP1.11
Rot. Bonds8

About 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide

2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide (PubChem CID 106338803) has the molecular formula C12H21BrN4O3S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide
PubChem CID106338803
Molecular FormulaC12H21BrN4O3S
Molecular Weight381.30 g/mol
Exact Mass380.05
IUPAC Name2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCCCCn1ncc(NCCS(=O)(=O)N(C)C)c(Br)c1=O
InChIInChI=1S/C12H21BrN4O3S/c1-4-5-7-17-12(18)11(13)10(9-15-17)14-6-8-21(19,20)16(2)3/h9,14H,4-8H2,1-3H3
InChIKeyNXJBBUYKZRDWBY-UHFFFAOYSA-N
XLogP1.11
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079
4-bromo-2-butyl-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443259
3-[2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]ethyl]-1,1-dimethylurea
CID 114441187
4-bromo-2-butyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437624
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
4-bromo-2-butyl-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 106430875
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N-propylacetamide
CID 114433642
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-diethylacetamide
CID 114441459
4-bromo-2-butyl-5-[2-(1H-imidazol-5-yl)ethylamino]pyridazin-3-one
CID 114439392
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N,N-dimethylpropanamide
CID 114434105

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide (CID 106338803) is 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide is CCCCn1ncc(NCCS(=O)(=O)N(C)C)c(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide?
The InChIKey is NXJBBUYKZRDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4O3S/c1-4-5-7-17-12(18)11(13)10(9-15-17)14-6-8-21(19,20)16(2)3/h9,14H,4-8H2,1-3H3.
What are the key properties of 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide?
2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide has a molecular weight of 381.30 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-butyl-6-oxopyridazin-4-yl)amino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106338803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).