2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C20H21N3O3S2 — CID 8967393

IUPAC2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESN#Cc1ccccc1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21N3O3S2/c21-13-16-6-1-2-7-17(16)14-27-15-20(24)22-18-8-5-9-19(12-18)28(25,26)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,14-15H2,(H,22,24)
InChIKeySEWXHHJAENBHHI-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.21
Rot. Bonds7

About 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 8967393) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID8967393
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESN#Cc1ccccc1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21N3O3S2/c21-13-16-6-1-2-7-17(16)14-27-15-20(24)22-18-8-5-9-19(12-18)28(25,26)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,14-15H2,(H,22,24)
InChIKeySEWXHHJAENBHHI-UHFFFAOYSA-N
XLogP3.21
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
2-[(2-cyanophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 8967401
2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 112781729
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
N-(3-chloro-4-cyanophenyl)-2-(3-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083877
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 46819881
N-(3-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7753229
N-(3-cyanophenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083464
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 8967393) is 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is N#Cc1ccccc1CSCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is SEWXHHJAENBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c21-13-16-6-1-2-7-17(16)14-27-15-20(24)22-18-8-5-9-19(12-18)28(25,26)23-10-3-4-11-23/h1-2,5-9,12H,3-4,10-11,14-15H2,(H,22,24).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 415.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 8967393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).