N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide

C19H27NO2S — CID 102434474

IUPACN-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
SMILESC=CCCN(C#CCCCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO2S/c1-4-6-8-9-10-11-17-20(16-7-5-2)23(21,22)19-14-12-18(3)13-15-19/h5,12-15H,2,4,6-10,16H2,1,3H3
InChIKeyWWGLYZLADFNNIA-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.49
Rot. Bonds9

About N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide

N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide (PubChem CID 102434474) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
PubChem CID102434474
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC NameN-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide
SMILESC=CCCN(C#CCCCCCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H27NO2S/c1-4-6-8-9-10-11-17-20(16-7-5-2)23(21,22)19-14-12-18(3)13-15-19/h5,12-15H,2,4,6-10,16H2,1,3H3
InChIKeyWWGLYZLADFNNIA-UHFFFAOYSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-N-oct-1-ynylbenzenesulfonamide
CID 101458560
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
1-methyl-4-undec-2-ynylsulfonylbenzene
CID 14709873
4-methyl-N-[[(2R,3S)-3-methyl-3-oct-1-ynyloxiran-2-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 12062498
4-methyl-N-oct-1-ynylbenzenesulfonamide
CID 102177713
N-butyl-N-cyano-4-methylbenzenesulfonamide
CID 135043115
dec-3-yn-1-ol;4-methylbenzenesulfonic acid
CID 71442246
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
N-(2-fluoroprop-2-enyl)-4-methyl-N-undec-10-enylbenzenesulfonamide
CID 16723589
N-(5-hydroxypent-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 102219565
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide?
The IUPAC name of N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide (CID 102434474) is N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide?
The canonical SMILES for N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide is C=CCCN(C#CCCCCCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide?
The InChIKey is WWGLYZLADFNNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-4-6-8-9-10-11-17-20(16-7-5-2)23(21,22)19-14-12-18(3)13-15-19/h5,12-15H,2,4,6-10,16H2,1,3H3.
What are the key properties of N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide?
N-but-3-enyl-4-methyl-N-oct-1-ynylbenzenesulfonamide has a molecular weight of 333.50 g/mol, XLogP of 4.49, 9 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-oct-1-ynylbenzenesulfonamide is sourced from PubChem (CID 102434474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).