1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide

C24H24N4O5S2 — CID 5018915

IUPAC1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
SMILESO=C(NN=Cc1ccccc1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24N4O5S2/c29-24(26-25-18-20-10-4-1-5-11-20)23-19-27(34(30,31)21-12-6-2-7-13-21)16-17-28(23)35(32,33)22-14-8-3-9-15-22/h1-15,18,23H,16-17,19H2,(H,26,29)
InChIKeyRUPPDUURLBURNP-UHFFFAOYSA-N
MW512.61 g/mol
LogP1.90
Rot. Bonds7

About 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide

1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide (PubChem CID 5018915) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
PubChem CID5018915
Molecular FormulaC24H24N4O5S2
Molecular Weight512.61 g/mol
Exact Mass512.12
IUPAC Name1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
SMILESO=C(NN=Cc1ccccc1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24N4O5S2/c29-24(26-25-18-20-10-4-1-5-11-20)23-19-27(34(30,31)21-12-6-2-7-13-21)16-17-28(23)35(32,33)22-14-8-3-9-15-22/h1-15,18,23H,16-17,19H2,(H,26,29)
InChIKeyRUPPDUURLBURNP-UHFFFAOYSA-N
XLogP1.90
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(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
[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535306
(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
(2R)-1,4-bis(benzenesulfonyl)-N-(2-carbamoylphenyl)piperazine-2-carboxamide
CID 126033759
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(2S)-1,4-bis(benzenesulfonyl)-N-(2-chlorophenyl)piperazine-2-carboxamide
CID 999495
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(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-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]piperazine-2-carboxamide
CID 98058826

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide (CID 5018915) is 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide is O=C(NN=Cc1ccccc1)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide?
The InChIKey is RUPPDUURLBURNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c29-24(26-25-18-20-10-4-1-5-11-20)23-19-27(34(30,31)21-12-6-2-7-13-21)16-17-28(23)35(32,33)22-14-8-3-9-15-22/h1-15,18,23H,16-17,19H2,(H,26,29).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide is sourced from PubChem (CID 5018915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).