1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide

C25H27N3O7S2 — CID 2864601

IUPAC1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27N3O7S2/c1-34-23-14-13-19(17-24(23)35-2)26-25(29)22-18-27(36(30,31)20-9-5-3-6-10-20)15-16-28(22)37(32,33)21-11-7-4-8-12-21/h3-14,17,22H,15-16,18H2,1-2H3,(H,26,29)
InChIKeyAOQAVIMJZAOBKT-UHFFFAOYSA-N
MW545.64 g/mol
LogP2.41
Rot. Bonds8

About 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide

1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide (PubChem CID 2864601) has the molecular formula C25H27N3O7S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
PubChem CID2864601
Molecular FormulaC25H27N3O7S2
Molecular Weight545.64 g/mol
Exact Mass545.13
IUPAC Name1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H27N3O7S2/c1-34-23-14-13-19(17-24(23)35-2)26-25(29)22-18-27(36(30,31)20-9-5-3-6-10-20)15-16-28(22)37(32,33)21-11-7-4-8-12-21/h3-14,17,22H,15-16,18H2,1-2H3,(H,26,29)
InChIKeyAOQAVIMJZAOBKT-UHFFFAOYSA-N
XLogP2.41
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1,4-bis(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperazine-2-carboxamide
CID 126189925
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1,4-bis(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-2-carboxamide
CID 2864807
methyl 5-[[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-2-chlorobenzoate
CID 2954069
(2R)-1,4-bis(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 94860774
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387
(2S)-1,4-bis(benzenesulfonyl)-N-(4-bromo-3-chlorophenyl)piperazine-2-carboxamide
CID 126274990
1-(benzenesulfonyl)-N-(3-cyclopentyloxy-4-methoxyphenyl)piperidine-2-carboxamide
CID 55584183
[4-[(Z)-[[(2S)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535306
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
(2R)-1,4-bis(benzenesulfonyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]piperazine-2-carboxamide
CID 94854321
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide (CID 2864601) is 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide is COc1ccc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide?
The InChIKey is AOQAVIMJZAOBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S2/c1-34-23-14-13-19(17-24(23)35-2)26-25(29)22-18-27(36(30,31)20-9-5-3-6-10-20)15-16-28(22)37(32,33)21-11-7-4-8-12-21/h3-14,17,22H,15-16,18H2,1-2H3,(H,26,29).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 2864601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).