N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

C20H21NO2S — CID 135077522

IUPACN-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESC=CCCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO2S/c1-3-4-16-21(17-8-11-19-9-6-5-7-10-19)24(22,23)20-14-12-18(2)13-15-20/h3,5-7,9-10,12-15H,1,4,16-17H2,2H3
InChIKeyHLEHJDGCOPEXJS-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.61
Rot. Bonds6

About N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide

N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (PubChem CID 135077522) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
PubChem CID135077522
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC NameN-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
SMILESC=CCCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO2S/c1-3-4-16-21(17-8-11-19-9-6-5-7-10-19)24(22,23)20-14-12-18(2)13-15-20/h3,5-7,9-10,12-15H,1,4,16-17H2,2H3
InChIKeyHLEHJDGCOPEXJS-UHFFFAOYSA-N
XLogP3.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.61
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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Related Compounds

Benzenesulfonamide, N,N,4-trimethyl-
CID 11743
Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
1-Methyl-4-(para-tolylsulfonyl)-piperazine
CID 269717
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
N,N'-Ethylenebis(N-methyl-P-toluenesulfonamide)
CID 228118
3,3'-(P-Tosylimino)dipropionitrile
CID 229494
50487-72-4
CID 351447
1-(4-Methylbenzenesulfonyl)aziridine
CID 561274
Tetraethylammonium p-toluenesulphonate
CID 101846
Ditolamide
CID 208847
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide (CID 135077522) is N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is C=CCCN(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
The InChIKey is HLEHJDGCOPEXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-3-4-16-21(17-8-11-19-9-6-5-7-10-19)24(22,23)20-14-12-18(2)13-15-20/h3,5-7,9-10,12-15H,1,4,16-17H2,2H3.
What are the key properties of N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide?
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 135077522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).