N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide

C12H15NO3S — CID 90537993

IUPACN-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C12H15NO3S/c1-4-5-8-13-17(14,15)12-9-10(2)6-7-11(12)16-3/h1,6-7,9,13H,5,8H2,2-3H3
InChIKeyYDFDYPXUTINQBZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.31
Rot. Bonds5

About N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide

N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 90537993) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
PubChem CID90537993
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C12H15NO3S/c1-4-5-8-13-17(14,15)12-9-10(2)6-7-11(12)16-3/h1,6-7,9,13H,5,8H2,2-3H3
InChIKeyYDFDYPXUTINQBZ-UHFFFAOYSA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
diethyl-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]ethyl]azanium
CID 8511849
5-amino-N-hex-5-ynyl-2-methoxybenzenesulfonamide
CID 106208472
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113102100
2-methoxy-5-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzenesulfonamide
CID 113095698
2-methoxy-5-methyl-N-[2-(phenylsulfamoyl)ethyl]benzenesulfonamide
CID 110601340
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
2-methoxy-N-(2-methoxypropyl)-5-methylbenzenesulfonamide
CID 102697579
N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide
CID 71792437

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide (CID 90537993) is N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide is C#CCCNS(=O)(=O)c1cc(C)ccc1OC.
What is the InChIKey of N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is YDFDYPXUTINQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-4-5-8-13-17(14,15)12-9-10(2)6-7-11(12)16-3/h1,6-7,9,13H,5,8H2,2-3H3.
What are the key properties of N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide?
N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 90537993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).