[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate

C19H25NO4S2 — CID 134611241

IUPAC[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(NC(=O)C(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C19H25NO4S2/c1-14-5-7-16(8-6-14)26(22,23)24-11-9-17(15-10-12-25-13-15)20-18(21)19(2,3)4/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,20,21)
InChIKeyQAZPCHLEISSSTK-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.06
Rot. Bonds7

About [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate

[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate (PubChem CID 134611241) has the molecular formula C19H25NO4S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
PubChem CID134611241
Molecular FormulaC19H25NO4S2
Molecular Weight395.55 g/mol
Exact Mass395.12
IUPAC Name[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(NC(=O)C(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C19H25NO4S2/c1-14-5-7-16(8-6-14)26(22,23)24-11-9-17(15-10-12-25-13-15)20-18(21)19(2,3)4/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,20,21)
InChIKeyQAZPCHLEISSSTK-UHFFFAOYSA-N
XLogP4.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

tert-butyl N-(3-hydroxy-1-thiophen-3-ylpropyl)carbamate;dichloromethane;[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate
CID 159349017
4-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate
CID 151749060
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15933197
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
tert-butyl (4S)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10718113
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate (CID 134611241) is [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(NC(=O)C(C)(C)C)c2ccsc2)cc1.
What is the InChIKey of [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
The InChIKey is QAZPCHLEISSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4S2/c1-14-5-7-16(8-6-14)26(22,23)24-11-9-17(15-10-12-25-13-15)20-18(21)19(2,3)4/h5-8,10,12-13,17H,9,11H2,1-4H3,(H,20,21).
What are the key properties of [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate?
[3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate has a molecular weight of 395.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropanoylamino)-3-thiophen-3-ylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134611241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).