2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide

C21H19N3O6S — CID 42656185

IUPAC2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C21H19N3O6S/c25-19(23-15-7-8-18-14(12-15)6-9-20(26)30-18)13-17-21(27)22-10-11-24(17)31(28,29)16-4-2-1-3-5-16/h1-9,12,17H,10-11,13H2,(H,22,27)(H,23,25)
InChIKeyMJBXQNOFBUMUNY-UHFFFAOYSA-N
MW441.47 g/mol
LogP1.31
Rot. Bonds5

About 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide

2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide (PubChem CID 42656185) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide
PubChem CID42656185
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide
SMILESO=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C21H19N3O6S/c25-19(23-15-7-8-18-14(12-15)6-9-20(26)30-18)13-17-21(27)22-10-11-24(17)31(28,29)16-4-2-1-3-5-16/h1-9,12,17H,10-11,13H2,(H,22,27)(H,23,25)
InChIKeyMJBXQNOFBUMUNY-UHFFFAOYSA-N
XLogP1.31
TPSA125.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(3-methylsulfanylphenyl)acetamide
CID 45495296
2-(benzenesulfonyl)-N-(2-oxochromen-6-yl)acetamide
CID 3978190
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 39350148
2-[(2R)-1-(3,4-dimethylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 92710403
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 45494569
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 51720530
2-[(2S)-1-(4-acetamidophenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 51718679
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide (CID 42656185) is 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1ccccc1)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide?
The InChIKey is MJBXQNOFBUMUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c25-19(23-15-7-8-18-14(12-15)6-9-20(26)30-18)13-17-21(27)22-10-11-24(17)31(28,29)16-4-2-1-3-5-16/h1-9,12,17H,10-11,13H2,(H,22,27)(H,23,25).
What are the key properties of 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide?
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide has a molecular weight of 441.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2-oxochromen-6-yl)acetamide is sourced from PubChem (CID 42656185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).