(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide

C26H28N2O4S2 — CID 25440580

IUPAC(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESCCOc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C26H28N2O4S2/c1-2-32-23-16-15-21(19-24(23)34(30,31)28-17-9-10-18-28)27-26(29)25(20-11-5-3-6-12-20)33-22-13-7-4-8-14-22/h3-8,11-16,19,25H,2,9-10,17-18H2,1H3,(H,27,29)/t25-/m0/s1
InChIKeyJEVDTDOERDQSCH-VWLOTQADSA-N
MW496.65 g/mol
LogP5.34
Rot. Bonds9

About (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide

(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 25440580) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
PubChem CID25440580
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESCCOc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C26H28N2O4S2/c1-2-32-23-16-15-21(19-24(23)34(30,31)28-17-9-10-18-28)27-26(29)25(20-11-5-3-6-12-20)33-22-13-7-4-8-14-22/h3-8,11-16,19,25H,2,9-10,17-18H2,1H3,(H,27,29)/t25-/m0/s1
InChIKeyJEVDTDOERDQSCH-VWLOTQADSA-N
XLogP5.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-2-phenylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2928700
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024673
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-ethylsulfanylbenzamide
CID 24624539
(2S)-2-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-methylpentanamide;hydrochloride
CID 119687734
2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylpentanamide;hydrochloride
CID 119688751
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenylbenzamide
CID 31527170
2-bromo-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26795556
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
2-(2-cyanophenoxy)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55598302
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide (CID 25440580) is (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide is CCOc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is JEVDTDOERDQSCH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-2-32-23-16-15-21(19-24(23)34(30,31)28-17-9-10-18-28)27-26(29)25(20-11-5-3-6-12-20)33-22-13-7-4-8-14-22/h3-8,11-16,19,25H,2,9-10,17-18H2,1H3,(H,27,29)/t25-/m0/s1.
What are the key properties of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide?
(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 496.65 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 25440580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).