S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate

C22H36N2O4S2 — CID 59983829

IUPACS-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
SMILESCCCCCc1ccc(S(=O)(=O)N(CCN2CCOCC2)[C@@H](C)CSC(C)=O)cc1
InChIInChI=1S/C22H36N2O4S2/c1-4-5-6-7-21-8-10-22(11-9-21)30(26,27)24(19(2)18-29-20(3)25)13-12-23-14-16-28-17-15-23/h8-11,19H,4-7,12-18H2,1-3H3/t19-/m0/s1
InChIKeyOZRIHKKFIONWDE-IBGZPJMESA-N
MW456.67 g/mol
LogP3.41
Rot. Bonds12

About S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate

S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate (PubChem CID 59983829) has the molecular formula C22H36N2O4S2 and a molecular weight of 456.67 g/mol. Its IUPAC name is S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
PubChem CID59983829
Molecular FormulaC22H36N2O4S2
Molecular Weight456.67 g/mol
Exact Mass456.21
IUPAC NameS-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate
SMILESCCCCCc1ccc(S(=O)(=O)N(CCN2CCOCC2)[C@@H](C)CSC(C)=O)cc1
InChIInChI=1S/C22H36N2O4S2/c1-4-5-6-7-21-8-10-22(11-9-21)30(26,27)24(19(2)18-29-20(3)25)13-12-23-14-16-28-17-15-23/h8-11,19H,4-7,12-18H2,1-3H3/t19-/m0/s1
InChIKeyOZRIHKKFIONWDE-IBGZPJMESA-N
XLogP3.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 53.41
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

N-[(2R)-1-hydroxypropan-2-yl]-N-(2-morpholin-4-ylethyl)-4-pentylbenzenesulfonamide
CID 20732018
4-butyl-N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide
CID 18425185
4-butyl-N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]benzamide;hydrochloride
CID 87990339
N-[4-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide
CID 23380543
N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-propylbenzamide;hydrochloride
CID 169427778
N-(2-morpholin-4-ylethyl)-4-phenylsulfanyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 20732111
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
(2R)-3-methyl-2-[[4-(2-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 70293973
(2R)-2-[[4-(benzenesulfonamido)phenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-hydroxy-3-methylbutanamide
CID 59910371
(2S)-3-methyl-2-[[4-(3-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]butanoic acid
CID 57235531
N-(4-morpholin-4-ylphenyl)-4-pentylbenzenesulfonamide
CID 3812810
4-(4-morpholin-4-ylbutyl)phenol
CID 82188001

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate?
The IUPAC name of S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate (CID 59983829) is S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate is CCCCCc1ccc(S(=O)(=O)N(CCN2CCOCC2)[C@@H](C)CSC(C)=O)cc1.
What is the InChIKey of S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate?
The InChIKey is OZRIHKKFIONWDE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H36N2O4S2/c1-4-5-6-7-21-8-10-22(11-9-21)30(26,27)24(19(2)18-29-20(3)25)13-12-23-14-16-28-17-15-23/h8-11,19H,4-7,12-18H2,1-3H3/t19-/m0/s1.
What are the key properties of S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate?
S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate has a molecular weight of 456.67 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-[2-morpholin-4-ylethyl-(4-pentylphenyl)sulfonylamino]propyl] ethanethioate is sourced from PubChem (CID 59983829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).