2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H24N2O4S2 — CID 29265075

IUPAC2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C21H24N2O4S2/c24-20-9-8-18(29(26,27)23-10-1-2-11-23)13-19(20)22-21(25)14-28-17-7-6-15-4-3-5-16(15)12-17/h6-9,12-13,24H,1-5,10-11,14H2,(H,22,25)
InChIKeyPLRFVHZZFYOKPL-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.40
Rot. Bonds6

About 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 29265075) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID29265075
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C21H24N2O4S2/c24-20-9-8-18(29(26,27)23-10-1-2-11-23)13-19(20)22-21(25)14-28-17-7-6-15-4-3-5-16(15)12-17/h6-9,12-13,24H,1-5,10-11,14H2,(H,22,25)
InChIKeyPLRFVHZZFYOKPL-UHFFFAOYSA-N
XLogP3.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 51186069
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-propylsulfanylacetamide
CID 55823578
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3471694
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 16543235
2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92683960
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794183
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
3-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24540288
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 29265075) is 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1ccc2c(c1)CCC2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is PLRFVHZZFYOKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c24-20-9-8-18(29(26,27)23-10-1-2-11-23)13-19(20)22-21(25)14-28-17-7-6-15-4-3-5-16(15)12-17/h6-9,12-13,24H,1-5,10-11,14H2,(H,22,25).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 432.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 29265075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).