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

C24H24N4O6S2 — CID 4194827

IUPAC1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
SMILESO=C(NN=Cc1ccccc1O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24N4O6S2/c29-23-14-8-7-9-19(23)17-25-26-24(30)22-18-27(35(31,32)20-10-3-1-4-11-20)15-16-28(22)36(33,34)21-12-5-2-6-13-21/h1-14,17,22,29H,15-16,18H2,(H,26,30)
InChIKeyIEQQVJJIQBUKKA-UHFFFAOYSA-N
MW528.61 g/mol
LogP1.61
Rot. Bonds7

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

1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide (PubChem CID 4194827) has the molecular formula C24H24N4O6S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
PubChem CID4194827
Molecular FormulaC24H24N4O6S2
Molecular Weight528.61 g/mol
Exact Mass528.11
IUPAC Name1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
SMILESO=C(NN=Cc1ccccc1O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24N4O6S2/c29-23-14-8-7-9-19(23)17-25-26-24(30)22-18-27(35(31,32)20-10-3-1-4-11-20)15-16-28(22)36(33,34)21-12-5-2-6-13-21/h1-14,17,22,29H,15-16,18H2,(H,26,30)
InChIKeyIEQQVJJIQBUKKA-UHFFFAOYSA-N
XLogP1.61
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
1,4-bis(benzenesulfonyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 135716737
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]piperazine-2-carboxamide
CID 137107721
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 99654968
(2R)-1,4-bis(benzenesulfonyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 137107512
(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)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 98058763
[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535306
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide (CID 4194827) is 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide is O=C(NN=Cc1ccccc1O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
The InChIKey is IEQQVJJIQBUKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S2/c29-23-14-8-7-9-19(23)17-25-26-24(30)22-18-27(35(31,32)20-10-3-1-4-11-20)15-16-28(22)36(33,34)21-12-5-2-6-13-21/h1-14,17,22,29H,15-16,18H2,(H,26,30).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide is sourced from PubChem (CID 4194827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).