S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate

C21H34N2O4S2 — CID 87975199

IUPACS-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate
SMILESCCCCOc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(C)SC(C)=O)cc1
InChIInChI=1S/C21H34N2O4S2/c1-4-5-16-27-20-8-10-21(11-9-20)29(25,26)23(17-18(2)28-19(3)24)15-14-22-12-6-7-13-22/h8-11,18H,4-7,12-17H2,1-3H3
InChIKeyXZXASCWRHBSOTC-UHFFFAOYSA-N
MW442.65 g/mol
LogP3.62
Rot. Bonds12

About S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate

S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate (PubChem CID 87975199) has the molecular formula C21H34N2O4S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate
PubChem CID87975199
Molecular FormulaC21H34N2O4S2
Molecular Weight442.65 g/mol
Exact Mass442.20
IUPAC NameS-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate
SMILESCCCCOc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(C)SC(C)=O)cc1
InChIInChI=1S/C21H34N2O4S2/c1-4-5-16-27-20-8-10-21(11-9-20)29(25,26)23(17-18(2)28-19(3)24)15-14-22-12-6-7-13-22/h8-11,18H,4-7,12-17H2,1-3H3
InChIKeyXZXASCWRHBSOTC-UHFFFAOYSA-N
XLogP3.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(2-piperidin-1-ylethyl)-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711748
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 50788677
4-ethoxy-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753644
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775980
N-methyl-4-propan-2-yloxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110753645
N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137331
S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
CID 59983829
4-ethoxy-N-pyrrolidin-3-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 146065088
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
N-butan-2-yl-4-(3-piperidin-1-ylpropoxy)benzamide;heptane
CID 143299998
4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
CID 57402753

Frequently Asked Questions

What is the IUPAC name of S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate?
The IUPAC name of S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate (CID 87975199) is S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate is CCCCOc1ccc(S(=O)(=O)N(CCN2CCCC2)CC(C)SC(C)=O)cc1.
What is the InChIKey of S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate?
The InChIKey is XZXASCWRHBSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S2/c1-4-5-16-27-20-8-10-21(11-9-20)29(25,26)23(17-18(2)28-19(3)24)15-14-22-12-6-7-13-22/h8-11,18H,4-7,12-17H2,1-3H3.
What are the key properties of S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate?
S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate has a molecular weight of 442.65 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(4-butoxyphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]propan-2-yl] ethanethioate is sourced from PubChem (CID 87975199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).