N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide

C12H15NO2S — CID 11356829

IUPACN-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
SMILESC#CN(C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-5-13(10(2)3)16(14,15)12-8-6-11(4)7-9-12/h1,6-10H,2-4H3
InChIKeyODHCWSFMCJZOLW-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.98
Rot. Bonds3

About N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide

N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 11356829) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID11356829
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
SMILESC#CN(C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-5-13(10(2)3)16(14,15)12-8-6-11(4)7-9-12/h1,6-10H,2-4H3
InChIKeyODHCWSFMCJZOLW-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethynyl-4-methyl-N-[4-(5-methylfuran-2-yl)butan-2-yl]benzenesulfonamide
CID 102476363
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 166070307
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
4-methyl-N-(2-methylpropyl)benzenesulfonohydrazide
CID 174431578
N,4-dimethyl-N-[(E)-2-methylpropylideneamino]benzenesulfonamide
CID 15562356
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
CID 91209973
sodium;N,N-dichloro-4-methylbenzenesulfonamide;hydride
CID 173126628

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide (CID 11356829) is N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide is C#CN(C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ODHCWSFMCJZOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-5-13(10(2)3)16(14,15)12-8-6-11(4)7-9-12/h1,6-10H,2-4H3.
What are the key properties of N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide?
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 237.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 11356829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).