2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide

C19H21N3O4S2 — CID 45495296

IUPAC2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CC2C(=O)NCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H21N3O4S2/c1-27-15-7-5-6-14(12-15)21-18(23)13-17-19(24)20-10-11-22(17)28(25,26)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,24)(H,21,23)
InChIKeyYJEKNEYWYHFZOK-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.93
Rot. Bonds6

About 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 45495296) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID45495296
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CC2C(=O)NCCN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H21N3O4S2/c1-27-15-7-5-6-14(12-15)21-18(23)13-17-19(24)20-10-11-22(17)28(25,26)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,24)(H,21,23)
InChIKeyYJEKNEYWYHFZOK-UHFFFAOYSA-N
XLogP1.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-chlorophenyl)acetamide
CID 42655918
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide
CID 42656185
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 42065287
2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 92710403
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 51720530
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 45494569
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42655576
2-[(2S)-1-(4-acetamidophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 51718679

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 45495296) is 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CC2C(=O)NCCN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is YJEKNEYWYHFZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-27-15-7-5-6-14(12-15)21-18(23)13-17-19(24)20-10-11-22(17)28(25,26)16-8-3-2-4-9-16/h2-9,12,17H,10-11,13H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 419.53 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 45495296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).