2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide

C16H23N3O6S — CID 51718191

IUPAC2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C16H23N3O6S/c1-24-15(25-2)11-18-14(20)10-13-16(21)17-8-9-19(13)26(22,23)12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeyIKKDBNXHRJEKAF-CYBMUJFWSA-N
MW385.44 g/mol
LogP-0.70
Rot. Bonds8

About 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide

2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide (PubChem CID 51718191) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
PubChem CID51718191
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)OC
InChIInChI=1S/C16H23N3O6S/c1-24-15(25-2)11-18-14(20)10-13-16(21)17-8-9-19(13)26(22,23)12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeyIKKDBNXHRJEKAF-CYBMUJFWSA-N
XLogP-0.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42655576
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
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-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 39350148
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
2-[(2S)-1-(4-tert-butylphenyl)sulfonyl-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)acetamide
CID 51717166
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
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
methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide?
The IUPAC name of 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide (CID 51718191) is 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide.
What is the SMILES notation for 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide?
The canonical SMILES for 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide is COC(CNC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1)OC.
What is the InChIKey of 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide?
The InChIKey is IKKDBNXHRJEKAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-24-15(25-2)11-18-14(20)10-13-16(21)17-8-9-19(13)26(22,23)12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1.
What are the key properties of 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide?
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide has a molecular weight of 385.44 g/mol, XLogP of -0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide is sourced from PubChem (CID 51718191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).