N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide

C18H19NO2S2 — CID 135077237

IUPACN-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide
SMILESC=C[C@@H](c1cccs1)N(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO2S2/c1-4-6-13-19(17(5-2)18-8-7-14-22-18)23(20,21)16-11-9-15(3)10-12-16/h5,7-12,14,17H,2,13H2,1,3H3/t17-/m0/s1
InChIKeyUGAUKKKZOKCMDO-KRWDZBQOSA-N
MW345.49 g/mol
LogP4.00
Rot. Bonds6

About N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide

N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide (PubChem CID 135077237) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide
PubChem CID135077237
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC NameN-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide
SMILESC=C[C@@H](c1cccs1)N(CC#CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO2S2/c1-4-6-13-19(17(5-2)18-8-7-14-22-18)23(20,21)16-11-9-15(3)10-12-16/h5,7-12,14,17H,2,13H2,1,3H3/t17-/m0/s1
InChIKeyUGAUKKKZOKCMDO-KRWDZBQOSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.00
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 (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
N,4-dimethyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 47129065
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
4-methyl-N-(4-methylphenyl)sulfonyl-N-thiophen-2-ylbenzenesulfonamide
CID 11165697
N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(1-thiophen-2-ylethyl)acetamide
CID 24552645
N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158476
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
N-(dithiophen-2-ylmethyl)-4-methylbenzenesulfonamide
CID 12000205
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
4-methyl-N-(3-methylsulfanylprop-2-ynyl)-N-[(Z)-pent-3-en-2-yl]benzenesulfonamide
CID 12965686

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide?
The IUPAC name of N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide (CID 135077237) is N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide is C=C[C@@H](c1cccs1)N(CC#CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide?
The InChIKey is UGAUKKKZOKCMDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-4-6-13-19(17(5-2)18-8-7-14-22-18)23(20,21)16-11-9-15(3)10-12-16/h5,7-12,14,17H,2,13H2,1,3H3/t17-/m0/s1.
What are the key properties of N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide?
N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide has a molecular weight of 345.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-methyl-N-[(1S)-1-thiophen-2-ylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 135077237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).