[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C27H28N4O9S2 — CID 124535306

IUPAC[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H28N4O9S2/c1-38-25-17-20(13-14-24(25)40-27(33)39-2)18-28-29-26(32)23-19-30(41(34,35)21-9-5-3-6-10-21)15-16-31(23)42(36,37)22-11-7-4-8-12-22/h3-14,17-18,23H,15-16,19H2,1-2H3,(H,29,32)/b28-18-/t23-/m0/s1
InChIKeyDTKCBVVANOMSIL-BCDHINTGSA-N
MW616.67 g/mol
LogP2.05
Rot. Bonds9

About [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 124535306) has the molecular formula C27H28N4O9S2 and a molecular weight of 616.67 g/mol. Its IUPAC name is [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID124535306
Molecular FormulaC27H28N4O9S2
Molecular Weight616.67 g/mol
Exact Mass616.13
IUPAC Name[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H28N4O9S2/c1-38-25-17-20(13-14-24(25)40-27(33)39-2)18-28-29-26(32)23-19-30(41(34,35)21-9-5-3-6-10-21)15-16-31(23)42(36,37)22-11-7-4-8-12-22/h3-14,17-18,23H,15-16,19H2,1-2H3,(H,29,32)/b28-18-/t23-/m0/s1
InChIKeyDTKCBVVANOMSIL-BCDHINTGSA-N
XLogP2.05
TPSA160.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 52.05
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 137107512
1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 135716737
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 4194827
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
CID 137107721
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 98058763
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 129441487
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 124535306) is [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(/C=N\NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is DTKCBVVANOMSIL-BCDHINTGSA-N. The full InChI is InChI=1S/C27H28N4O9S2/c1-38-25-17-20(13-14-24(25)40-27(33)39-2)18-28-29-26(32)23-19-30(41(34,35)21-9-5-3-6-10-21)15-16-31(23)42(36,37)22-11-7-4-8-12-22/h3-14,17-18,23H,15-16,19H2,1-2H3,(H,29,32)/b28-18-/t23-/m0/s1.
What are the key properties of [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 616.67 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 124535306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).