N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide

C14H20N2O3S — CID 71792437

IUPACN-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC#CCN(C)C
InChIInChI=1S/C14H20N2O3S/c1-12-7-8-13(19-4)14(11-12)20(17,18)15-9-5-6-10-16(2)3/h7-8,11,15H,9-10H2,1-4H3
InChIKeyFQQYRHLZFFXJLD-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.85
Rot. Bonds5

About N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide

N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 71792437) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID71792437
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC#CCN(C)C
InChIInChI=1S/C14H20N2O3S/c1-12-7-8-13(19-4)14(11-12)20(17,18)15-9-5-6-10-16(2)3/h7-8,11,15H,9-10H2,1-4H3
InChIKeyFQQYRHLZFFXJLD-UHFFFAOYSA-N
XLogP0.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetamide
CID 112991494
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-methylacetamide
CID 8801649
N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
CID 90537993
2-methoxy-N-(2-methoxypropyl)-5-methylbenzenesulfonamide
CID 102697579
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907
N-[3-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]but-2-ynoxy]phenyl]acetamide
CID 90577516
2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-5-methylbenzenesulfonamide
CID 110779814
N-[4-[(2-methoxy-5-methylphenyl)sulfonylamino]butyl]acetamide
CID 110358600
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(cyclohexylmethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 142023630
diethyl-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]ethyl]azanium
CID 8511849

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide (CID 71792437) is N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCC#CCN(C)C.
What is the InChIKey of N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is FQQYRHLZFFXJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-12-7-8-13(19-4)14(11-12)20(17,18)15-9-5-6-10-16(2)3/h7-8,11,15H,9-10H2,1-4H3.
What are the key properties of N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 296.39 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)but-2-ynyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 71792437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).