5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide

C36H40F3N3O10S3 — CID 11205137

IUPAC5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide
SMILESCCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.C[C@](O)(C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O)C(F)(F)F
InChIInChI=1S/C20H28N2O5S.C16H12F3NO5S2/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);2-6,23H,7H2,1H3,(H,20,22)/t2*15-/m10/s1
InChIKeyDILLKCMVWSOLQN-ZWZQDMJTSA-N
MW827.92 g/mol
LogP4.86
Rot. Bonds13

About 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide

5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide (PubChem CID 11205137) has the molecular formula C36H40F3N3O10S3 and a molecular weight of 827.92 g/mol. Its IUPAC name is 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide.

Molecular Properties

Compound Name5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide
PubChem CID11205137
Molecular FormulaC36H40F3N3O10S3
Molecular Weight827.92 g/mol
Exact Mass827.18
IUPAC Name5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide
SMILESCCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.C[C@](O)(C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O)C(F)(F)F
InChIInChI=1S/C20H28N2O5S.C16H12F3NO5S2/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);2-6,23H,7H2,1H3,(H,20,22)/t2*15-/m10/s1
InChIKeyDILLKCMVWSOLQN-ZWZQDMJTSA-N
XLogP4.86
TPSA200.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.92
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
5-[2-[2-(3-fluoro-2-methylphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 67896278
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 20747894
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 10033031
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 22280890

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide?
The IUPAC name of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide (CID 11205137) is 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide.
What is the SMILES notation for 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide?
The canonical SMILES for 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide is CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.C[C@](O)(C(=O)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O)C(F)(F)F.
What is the InChIKey of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide?
The InChIKey is DILLKCMVWSOLQN-ZWZQDMJTSA-N. The full InChI is InChI=1S/C20H28N2O5S.C16H12F3NO5S2/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);2-6,23H,7H2,1H3,(H,20,22)/t2*15-/m10/s1.
What are the key properties of 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide?
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide has a molecular weight of 827.92 g/mol, XLogP of 4.86, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide is sourced from PubChem (CID 11205137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).