ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate

C24H30N4O7S2 — CID 2898676

IUPACethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H30N4O7S2/c1-2-35-24(30)26-15-13-25(14-16-26)23(29)22-19-27(36(31,32)20-9-5-3-6-10-20)17-18-28(22)37(33,34)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
InChIKeyHVNGKQZTLMQINJ-UHFFFAOYSA-N
MW550.66 g/mol
LogP1.05
Rot. Bonds6

About ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 2898676) has the molecular formula C24H30N4O7S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
PubChem CID2898676
Molecular FormulaC24H30N4O7S2
Molecular Weight550.66 g/mol
Exact Mass550.16
IUPAC Nameethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H30N4O7S2/c1-2-35-24(30)26-15-13-25(14-16-26)23(29)22-19-27(36(31,32)20-9-5-3-6-10-20)17-18-28(22)37(33,34)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
InChIKeyHVNGKQZTLMQINJ-UHFFFAOYSA-N
XLogP1.05
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
ethyl 4-[(3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperazine-1-carboxylate
CID 30747973
ethyl 4-(1-phenylpyrrolidine-2-carbonyl)piperazine-1-carboxylate
CID 15158260
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 168604390
1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate (CID 2898676) is ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is HVNGKQZTLMQINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S2/c1-2-35-24(30)26-15-13-25(14-16-26)23(29)22-19-27(36(31,32)20-9-5-3-6-10-20)17-18-28(22)37(33,34)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3.
What are the key properties of ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2898676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).