5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide

C12H16N2O4S — CID 102946161

IUPAC5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(N)c(OC)cc1OC
InChIInChI=1S/C12H16N2O4S/c1-5-8(2)14-19(15,16)12-6-9(13)10(17-3)7-11(12)18-4/h1,6-8,14H,13H2,2-4H3
InChIKeyCIHARPICXZMVBP-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.59
Rot. Bonds5

About 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide

5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide (PubChem CID 102946161) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide
PubChem CID102946161
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc(N)c(OC)cc1OC
InChIInChI=1S/C12H16N2O4S/c1-5-8(2)14-19(15,16)12-6-9(13)10(17-3)7-11(12)18-4/h1,6-8,14H,13H2,2-4H3
InChIKeyCIHARPICXZMVBP-UHFFFAOYSA-N
XLogP0.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
CID 114419146
5-amino-N-(2,3-dimethylbutyl)-2,4-dimethoxybenzenesulfonamide
CID 102946020
2-amino-N-but-3-yn-2-yl-4-chlorobenzenesulfonamide
CID 114414759
5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114414706
5-amino-2,4-dimethoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 102945869
5-amino-2,4-dimethoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 102945870
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235
5-amino-2,4-dimethoxy-N-(4-methoxybutyl)benzenesulfonamide
CID 102945974
5-amino-4-bromo-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 81413597
5-amino-N-cyclohex-3-en-1-yl-2,4-dimethoxybenzenesulfonamide
CID 102946028
5-amino-N-(2-hydroxypentyl)-2,4-dimethoxybenzenesulfonamide
CID 102946119

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide?
The IUPAC name of 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide (CID 102946161) is 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide?
The canonical SMILES for 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc(N)c(OC)cc1OC.
What is the InChIKey of 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide?
The InChIKey is CIHARPICXZMVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-5-8(2)14-19(15,16)12-6-9(13)10(17-3)7-11(12)18-4/h1,6-8,14H,13H2,2-4H3.
What are the key properties of 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide?
5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 102946161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).