methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate

C17H18BrClN2O4S2 — CID 55508704

IUPACmethyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H18BrClN2O4S2/c1-25-17(22)16(12-4-2-3-5-13(12)19)20-8-10-21(11-9-20)27(23,24)15-7-6-14(18)26-15/h2-7,16H,8-11H2,1H3
InChIKeyIGMDHYUXUBWBQB-UHFFFAOYSA-N
MW493.83 g/mol
LogP3.38
Rot. Bonds5

About methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 55508704) has the molecular formula C17H18BrClN2O4S2 and a molecular weight of 493.83 g/mol. Its IUPAC name is methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID55508704
Molecular FormulaC17H18BrClN2O4S2
Molecular Weight493.83 g/mol
Exact Mass491.96
IUPAC Namemethyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C17H18BrClN2O4S2/c1-25-17(22)16(12-4-2-3-5-13(12)19)20-8-10-21(11-9-20)27(23,24)15-7-6-14(18)26-15/h2-7,16H,8-11H2,1H3
InChIKeyIGMDHYUXUBWBQB-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.83
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
1-(5-bromothiophen-2-yl)sulfonyl-4-[(1S)-1-phenylethyl]piperazine
CID 39903994
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 55355706
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
CID 55492463
methyl 2-(2-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 116860558
methyl (2R)-2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31537980
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 92906236
methyl (2S)-2-(2-chlorophenyl)-2-(3,4,6,7-tetrahydro-2H-thieno[3,2-c]pyridin-5-yl)acetate
CID 70883809
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 55508704) is methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate is COC(=O)C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is IGMDHYUXUBWBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2O4S2/c1-25-17(22)16(12-4-2-3-5-13(12)19)20-8-10-21(11-9-20)27(23,24)15-7-6-14(18)26-15/h2-7,16H,8-11H2,1H3.
What are the key properties of methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 493.83 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 55508704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).