(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide

C26H28N4O7S2 — CID 137107512

IUPAC(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C26H28N4O7S2/c1-2-37-25-17-20(13-14-24(25)31)18-27-28-26(32)23-19-29(38(33,34)21-9-5-3-6-10-21)15-16-30(23)39(35,36)22-11-7-4-8-12-22/h3-14,17-18,23,31H,2,15-16,19H2,1H3,(H,28,32)/b27-18-/t23-/m1/s1
InChIKeyWEIWHYJTLOITEX-FELXSTKCSA-N
MW572.67 g/mol
LogP2.01
Rot. Bonds9

About (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide

(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide (PubChem CID 137107512) has the molecular formula C26H28N4O7S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
PubChem CID137107512
Molecular FormulaC26H28N4O7S2
Molecular Weight572.67 g/mol
Exact Mass572.14
IUPAC Name(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C26H28N4O7S2/c1-2-37-25-17-20(13-14-24(25)31)18-27-28-26(32)23-19-29(38(33,34)21-9-5-3-6-10-21)15-16-30(23)39(35,36)22-11-7-4-8-12-22/h3-14,17-18,23,31H,2,15-16,19H2,1H3,(H,28,32)/b27-18-/t23-/m1/s1
InChIKeyWEIWHYJTLOITEX-FELXSTKCSA-N
XLogP2.01
TPSA145.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535306
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
CID 137107721
1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 4194827
1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 135716737
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 135641651
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135738480
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 135682812
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2355797
trans-(2S,4S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxamide
CID 135915941

Frequently Asked Questions

What is the IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
The IUPAC name of (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide (CID 137107512) is (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
The canonical SMILES for (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide is CCOc1cc(/C=N\NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
The InChIKey is WEIWHYJTLOITEX-FELXSTKCSA-N. The full InChI is InChI=1S/C26H28N4O7S2/c1-2-37-25-17-20(13-14-24(25)31)18-27-28-26(32)23-19-29(38(33,34)21-9-5-3-6-10-21)15-16-30(23)39(35,36)22-11-7-4-8-12-22/h3-14,17-18,23,31H,2,15-16,19H2,1H3,(H,28,32)/b27-18-/t23-/m1/s1.
What are the key properties of (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide has a molecular weight of 572.67 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 137107512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).