methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

C13H15BrN2O5S — CID 17404766

IUPACmethyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O5S/c1-21-12(17)8-11-13(18)15-5-6-16(11)22(19,20)10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,15,18)
InChIKeyOVITVYBVOAKCOY-UHFFFAOYSA-N
MW391.24 g/mol
LogP0.50
Rot. Bonds4

About methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate

methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (PubChem CID 17404766) has the molecular formula C13H15BrN2O5S and a molecular weight of 391.24 g/mol. Its IUPAC name is methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
PubChem CID17404766
Molecular FormulaC13H15BrN2O5S
Molecular Weight391.24 g/mol
Exact Mass389.99
IUPAC Namemethyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O5S/c1-21-12(17)8-11-13(18)15-5-6-16(11)22(19,20)10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,15,18)
InChIKeyOVITVYBVOAKCOY-UHFFFAOYSA-N
XLogP0.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2R)-1-(4-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 25402199
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
ethyl 2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetate
CID 1479034
methyl 3-[[2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]acetyl]amino]propanoate
CID 51716885
methyl 3-[2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 18277675
2-[(2R)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 51718191
ethyl 2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479019
2-[(2S)-1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 39311068
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600524
ethyl 2-[(2R)-1-(4-chlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1479023
2-[1-(benzenesulfonyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 42655576

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate (CID 17404766) is methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
The InChIKey is OVITVYBVOAKCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5S/c1-21-12(17)8-11-13(18)15-5-6-16(11)22(19,20)10-4-2-3-9(14)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,15,18).
What are the key properties of methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 391.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-bromophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17404766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).