N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide

C11H12N2O5S — CID 114419146

IUPACN-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H12N2O5S/c1-4-8(2)12-19(16,17)11-7-9(13(14)15)5-6-10(11)18-3/h1,5-8,12H,2-3H3
InChIKeyBIKDIZPRIAFQHE-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.90
Rot. Bonds5

About N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide

N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide (PubChem CID 114419146) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
PubChem CID114419146
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC NameN-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C11H12N2O5S/c1-4-8(2)12-19(16,17)11-7-9(13(14)15)5-6-10(11)18-3/h1,5-8,12H,2-3H3
InChIKeyBIKDIZPRIAFQHE-UHFFFAOYSA-N
XLogP0.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55434492
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
5-amino-N-but-3-yn-2-yl-2,4-dimethoxybenzenesulfonamide
CID 102946161
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
N-(2,5-dimethoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822749
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methoxy-5-nitrobenzenesulfonamide
CID 119985029
N-(5-chloro-2-methoxyphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822417

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide?
The IUPAC name of N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide (CID 114419146) is N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide?
The InChIKey is BIKDIZPRIAFQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-4-8(2)12-19(16,17)11-7-9(13(14)15)5-6-10(11)18-3/h1,5-8,12H,2-3H3.
What are the key properties of N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide?
N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide has a molecular weight of 284.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114419146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).