1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide

C25H26N4O7S2 — CID 135716737

IUPAC1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O
InChIInChI=1S/C25H26N4O7S2/c1-36-23-14-8-9-19(24(23)30)17-26-27-25(31)22-18-28(37(32,33)20-10-4-2-5-11-20)15-16-29(22)38(34,35)21-12-6-3-7-13-21/h2-14,17,22,30H,15-16,18H2,1H3,(H,27,31)/b26-17+
InChIKeyNFXLWKCLVFHXNS-YZSQISJMSA-N
MW558.64 g/mol
LogP1.61
Rot. Bonds8

About 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide

1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide (PubChem CID 135716737) has the molecular formula C25H26N4O7S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
PubChem CID135716737
Molecular FormulaC25H26N4O7S2
Molecular Weight558.64 g/mol
Exact Mass558.12
IUPAC Name1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O
InChIInChI=1S/C25H26N4O7S2/c1-36-23-14-8-9-19(24(23)30)17-26-27-25(31)22-18-28(37(32,33)20-10-4-2-5-11-20)15-16-29(22)38(34,35)21-12-6-3-7-13-21/h2-14,17,22,30H,15-16,18H2,1H3,(H,27,31)/b26-17+
InChIKeyNFXLWKCLVFHXNS-YZSQISJMSA-N
XLogP1.61
TPSA145.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 4194827
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)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 137107512
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 98058826
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
CID 137107721
1-(4-chlorophenyl)sulfonyl-N-[(2,3-dimethoxyphenyl)methylideneamino]pyrrolidine-2-carboxamide
CID 71966714
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 99654968
(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide (CID 135716737) is 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide is COc1cccc(/C=N/NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)c1O.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide?
The InChIKey is NFXLWKCLVFHXNS-YZSQISJMSA-N. The full InChI is InChI=1S/C25H26N4O7S2/c1-36-23-14-8-9-19(24(23)30)17-26-27-25(31)22-18-28(37(32,33)20-10-4-2-5-11-20)15-16-29(22)38(34,35)21-12-6-3-7-13-21/h2-14,17,22,30H,15-16,18H2,1H3,(H,27,31)/b26-17+.
What are the key properties of 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 135716737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).