N-ethynyl-4-methyl-N-propylbenzenesulfonamide

C12H15NO2S — CID 12982566

IUPACN-ethynyl-4-methyl-N-propylbenzenesulfonamide
SMILESC#CN(CCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-4-10-13(5-2)16(14,15)12-8-6-11(3)7-9-12/h2,6-9H,4,10H2,1,3H3
InChIKeyDWHIZZRIDAHVTG-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.99
Rot. Bonds4

About N-ethynyl-4-methyl-N-propylbenzenesulfonamide

N-ethynyl-4-methyl-N-propylbenzenesulfonamide (PubChem CID 12982566) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-ethynyl-4-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethynyl-4-methyl-N-propylbenzenesulfonamide
PubChem CID12982566
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-ethynyl-4-methyl-N-propylbenzenesulfonamide
SMILESC#CN(CCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO2S/c1-4-10-13(5-2)16(14,15)12-8-6-11(3)7-9-12/h2,6-9H,4,10H2,1,3H3
InChIKeyDWHIZZRIDAHVTG-UHFFFAOYSA-N
XLogP1.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.99
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-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N-(4-aminophenyl)-4-methyl-N-propylbenzenesulfonamide
CID 63233552
N-(2,2-dimethylpent-4-enyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 11323767
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-(cyclopropylmethyl)-4-methyl-N-propylbenzenesulfonamide
CID 23996210
sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate
CID 59872860
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 166070307
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-4-methyl-N-propylbenzenesulfonamide?
The IUPAC name of N-ethynyl-4-methyl-N-propylbenzenesulfonamide (CID 12982566) is N-ethynyl-4-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-ethynyl-4-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-ethynyl-4-methyl-N-propylbenzenesulfonamide is C#CN(CCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethynyl-4-methyl-N-propylbenzenesulfonamide?
The InChIKey is DWHIZZRIDAHVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-4-10-13(5-2)16(14,15)12-8-6-11(3)7-9-12/h2,6-9H,4,10H2,1,3H3.
What are the key properties of N-ethynyl-4-methyl-N-propylbenzenesulfonamide?
N-ethynyl-4-methyl-N-propylbenzenesulfonamide has a molecular weight of 237.32 g/mol, XLogP of 1.99, 4 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-propylbenzenesulfonamide is sourced from PubChem (CID 12982566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).