(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

C20H24N2O4S2 — CID 51959331

IUPAC(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C20H24N2O4S2/c1-15(27-14-16-7-3-2-4-8-16)20(24)21-18-13-17(9-10-19(18)23)28(25,26)22-11-5-6-12-22/h2-4,7-10,13,15,23H,5-6,11-12,14H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyWGJCNGKTRLJNMZ-HNNXBMFYSA-N
MW420.56 g/mol
LogP3.44
Rot. Bonds7

About (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 51959331) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID51959331
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C20H24N2O4S2/c1-15(27-14-16-7-3-2-4-8-16)20(24)21-18-13-17(9-10-19(18)23)28(25,26)22-11-5-6-12-22/h2-4,7-10,13,15,23H,5-6,11-12,14H2,1H3,(H,21,24)/t15-/m0/s1
InChIKeyWGJCNGKTRLJNMZ-HNNXBMFYSA-N
XLogP3.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.44
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
2-chloro-N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 29265019
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
2-methylsulfanyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 43077603
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-propylsulfanylacetamide
CID 55823578
(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2647848
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methoxyphenyl)propanamide
CID 55370121
(2S)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24540294
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)naphthalene-1-carboxamide
CID 46652299
N-[(2S)-1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 29264972
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
2-(4-benzhydrylpiperazin-1-yl)-N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 3543779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 51959331) is (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is WGJCNGKTRLJNMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-15(27-14-16-7-3-2-4-8-16)20(24)21-18-13-17(9-10-19(18)23)28(25,26)22-11-5-6-12-22/h2-4,7-10,13,15,23H,5-6,11-12,14H2,1H3,(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 420.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 51959331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).