methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate

C14H13ClN2O5S2 — CID 57143852

IUPACmethyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIInChI=1S/C14H13ClN2O5S2/c1-22-14(19)17-5-4-16(8-12(17)18)24(20,21)13-6-9-2-3-10(15)7-11(9)23-13/h2-3,6-7H,4-5,8H2,1H3
InChIKeyQRKSGETVMGBWPQ-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.15
Rot. Bonds2

About methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate

methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate (PubChem CID 57143852) has the molecular formula C14H13ClN2O5S2 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate
PubChem CID57143852
Molecular FormulaC14H13ClN2O5S2
Molecular Weight388.85 g/mol
Exact Mass388.00
IUPAC Namemethyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O
InChIInChI=1S/C14H13ClN2O5S2/c1-22-14(19)17-5-4-16(8-12(17)18)24(20,21)13-6-9-2-3-10(15)7-11(9)23-13/h2-3,6-7H,4-5,8H2,1H3
InChIKeyQRKSGETVMGBWPQ-UHFFFAOYSA-N
XLogP2.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate
CID 67014197
2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 67014367
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]acetate
CID 54183560
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridin-1-yl]acetate
CID 10984300
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 90690700
2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 67014253
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one
CID 67014811
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one
CID 91240261
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
CID 86592560
2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]benzoic acid
CID 67014972
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one
CID 67014429
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(5,6-dimethyl-4,7-dihydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate?
The IUPAC name of methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate (CID 57143852) is methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC1=O.
What is the InChIKey of methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate?
The InChIKey is QRKSGETVMGBWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S2/c1-22-14(19)17-5-4-16(8-12(17)18)24(20,21)13-6-9-2-3-10(15)7-11(9)23-13/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate?
methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate is sourced from PubChem (CID 57143852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).