methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate

C27H29ClN4O7S2 — CID 90913775

IUPACmethyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1ccc(C=NN(C)CC2OCCO2)cc1
InChIInChI=1S/C27H29ClN4O7S2/c1-30(17-25-38-9-10-39-25)29-13-18-3-5-19(6-4-18)14-32-22(27(34)37-2)15-31(16-24(32)33)41(35,36)26-11-20-7-8-21(28)12-23(20)40-26/h3-8,11-13,22,25H,9-10,14-17H2,1-2H3/t22-/m1/s1
InChIKeyKXLSQFFQNTVCIF-JOCHJYFZSA-N
MW621.14 g/mol
LogP2.77
Rot. Bonds9

About methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate

methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate (PubChem CID 90913775) has the molecular formula C27H29ClN4O7S2 and a molecular weight of 621.14 g/mol. Its IUPAC name is methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate
PubChem CID90913775
Molecular FormulaC27H29ClN4O7S2
Molecular Weight621.14 g/mol
Exact Mass620.12
IUPAC Namemethyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1ccc(C=NN(C)CC2OCCO2)cc1
InChIInChI=1S/C27H29ClN4O7S2/c1-30(17-25-38-9-10-39-25)29-13-18-3-5-19(6-4-18)14-32-22(27(34)37-2)15-31(16-24(32)33)41(35,36)26-11-20-7-8-21(28)12-23(20)40-26/h3-8,11-13,22,25H,9-10,14-17H2,1-2H3/t22-/m1/s1
InChIKeyKXLSQFFQNTVCIF-JOCHJYFZSA-N
XLogP2.77
TPSA118.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.14
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate with MolForge

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Related Compounds

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-2-one
CID 67014905
methyl 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazine-1-carboxylate
CID 57143852
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 54223312
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-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-2-yl]-N,N-dimethylacetamide
CID 139897438
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
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 139897057
methyl 2-[1-(5-bromopyrimidin-2-yl)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-(2-methoxy-2-oxoethyl)piperazin-2-yl]acetate
CID 22710097
2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 67014367
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate (CID 90913775) is methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate is COC(=O)[C@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CC(=O)N1Cc1ccc(C=NN(C)CC2OCCO2)cc1.
What is the InChIKey of methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate?
The InChIKey is KXLSQFFQNTVCIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29ClN4O7S2/c1-30(17-25-38-9-10-39-25)29-13-18-3-5-19(6-4-18)14-32-22(27(34)37-2)15-31(16-24(32)33)41(35,36)26-11-20-7-8-21(28)12-23(20)40-26/h3-8,11-13,22,25H,9-10,14-17H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate?
methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate has a molecular weight of 621.14 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[4-[[1,3-dioxolan-2-ylmethyl(methyl)hydrazinylidene]methyl]phenyl]methyl]-6-oxopiperazine-2-carboxylate is sourced from PubChem (CID 90913775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).