N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide

C14H17NO2S — CID 10956393

IUPACN-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO2S/c1-4-6-12-15(11-5-2)18(16,17)14-9-7-13(3)8-10-14/h5,7-10H,2,11-12H2,1,3H3
InChIKeyRFJXNXIAHHQKDG-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.20
Rot. Bonds5

About N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide

N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 10956393) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID10956393
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO2S/c1-4-6-12-15(11-5-2)18(16,17)14-9-7-13(3)8-10-14/h5,7-10H,2,11-12H2,1,3H3
InChIKeyRFJXNXIAHHQKDG-UHFFFAOYSA-N
XLogP2.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 10956393) is N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC#CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is RFJXNXIAHHQKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-6-12-15(11-5-2)18(16,17)14-9-7-13(3)8-10-14/h5,7-10H,2,11-12H2,1,3H3.
What are the key properties of N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 263.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 10956393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).