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

N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 44517972
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
N-[3-(benzenesulfonyl)-5-methylhexa-3,4-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724311
N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227650
CID 162416867
CID 162416867
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
N-[3-(1-benzylindol-3-yl)prop-2-ynyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 102334571
ethyl 2,2-dimethyl-6-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]hex-4-ynoate
CID 56588558
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363

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).