4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide

C14H19NO3S2 — CID 25138251

IUPAC4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C[C@H](C)S)cc1
InChIInChI=1S/C14H19NO3S2/c1-4-5-10-18-13-6-8-14(9-7-13)20(16,17)15(3)11-12(2)19/h6-9,12,19H,10-11H2,1-3H3/t12-/m0/s1
InChIKeyVRZXDGCRBIXJPJ-LBPRGKRZSA-N
MW313.44 g/mol
LogP2.03
Rot. Bonds6

About 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide

4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide (PubChem CID 25138251) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide
PubChem CID25138251
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide
SMILESCC#CCOc1ccc(S(=O)(=O)N(C)C[C@H](C)S)cc1
InChIInChI=1S/C14H19NO3S2/c1-4-5-10-18-13-6-8-14(9-7-13)20(16,17)15(3)11-12(2)19/h6-9,12,19H,10-11H2,1-3H3/t12-/m0/s1
InChIKeyVRZXDGCRBIXJPJ-LBPRGKRZSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Propoxybenzenesulfonamide
CID 21978067
(3S)-1-((4-(but-2-yn-1-yloxy)phenyl)sulfonyl)pyrrolidine-3-thiol
CID 9861547
3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
CID 23627203
4-Ethoxybenzenesulfonamide
CID 3724005
4-Butoxybenzenesulfonamide
CID 2049187
Thiol-arylsulfonamide, 4b
CID 16739287
4-(Allyloxy)benzenesulfonamide
CID 18668331
Thiol-arylsulfonamide, 4a
CID 25138244
N,N-diethyl-4-phenoxybenzenesulfonamide
CID 802736
4-(3-Piperidin-1-ylpropoxy)benzenesulfonamide
CID 70685675
4-(4-Methoxy-benzenesulfonyl)-thiomorpholine
CID 747732
Thiol-arylsulfonamide, 4d
CID 25138245

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide?
The IUPAC name of 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide (CID 25138251) is 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide?
The canonical SMILES for 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide is CC#CCOc1ccc(S(=O)(=O)N(C)C[C@H](C)S)cc1.
What is the InChIKey of 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide?
The InChIKey is VRZXDGCRBIXJPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-4-5-10-18-13-6-8-14(9-7-13)20(16,17)15(3)11-12(2)19/h6-9,12,19H,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide?
4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide has a molecular weight of 313.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-methyl-N-[(2S)-2-sulfanylpropyl]benzenesulfonamide is sourced from PubChem (CID 25138251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).