4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide

C16H21NO2S2 — CID 12965686

IUPAC4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide
SMILESC/C=C\C(C)N(CC#CSC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S2/c1-5-7-15(3)17(12-6-13-20-4)21(18,19)16-10-8-14(2)9-11-16/h5,7-11,15H,12H2,1-4H3/b7-5-
InChIKeyZPUQYVRRFCYWRK-ALCCZGGFSA-N
MW323.48 g/mol
LogP3.27
Rot. Bonds5

About 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide

4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide (PubChem CID 12965686) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide
PubChem CID12965686
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Name4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide
SMILESC/C=C\C(C)N(CC#CSC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO2S2/c1-5-7-15(3)17(12-6-13-20-4)21(18,19)16-10-8-14(2)9-11-16/h5,7-11,15H,12H2,1-4H3/b7-5-
InChIKeyZPUQYVRRFCYWRK-ALCCZGGFSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide
CID 135077237
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
N,4-dimethyl-N-[(E)-2-methylpropylideneamino]benzenesulfonamide
CID 15562356
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
(2S)-N-hydroxy-3-methyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 100984443
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 4740986
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
N-(2-ethenyl-5-methoxyphenyl)-4-methyl-N-[(E)-pent-3-en-2-yl]benzenesulfonamide
CID 101492731

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide (CID 12965686) is 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide is C/C=C\C(C)N(CC#CSC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide?
The InChIKey is ZPUQYVRRFCYWRK-ALCCZGGFSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-5-7-15(3)17(12-6-13-20-4)21(18,19)16-10-8-14(2)9-11-16/h5,7-11,15H,12H2,1-4H3/b7-5-.
What are the key properties of 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide?
4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide has a molecular weight of 323.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 12965686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).