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

C23H31N3O5S3 — CID 4994357

IUPAC1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O5S3/c1-23(2,3)32-17-14-24-22(27)21-18-25(33(28,29)19-10-6-4-7-11-19)15-16-26(21)34(30,31)20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3,(H,24,27)
InChIKeyXHXDNLQSNJYNTK-UHFFFAOYSA-N
MW525.72 g/mol
LogP2.40
Rot. Bonds8

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

1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide (PubChem CID 4994357) has the molecular formula C23H31N3O5S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
PubChem CID4994357
Molecular FormulaC23H31N3O5S3
Molecular Weight525.72 g/mol
Exact Mass525.14
IUPAC Name1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide
SMILESCC(C)(C)SCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H31N3O5S3/c1-23(2,3)32-17-14-24-22(27)21-18-25(33(28,29)19-10-6-4-7-11-19)15-16-26(21)34(30,31)20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3,(H,24,27)
InChIKeyXHXDNLQSNJYNTK-UHFFFAOYSA-N
XLogP2.40
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 3105136
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylethyl)piperazine-2-carboxamide
CID 6548678
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368
1,4-bis(benzenesulfonyl)-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 2864325
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
(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
1,4-bis(benzenesulfonyl)-N-(benzylideneamino)piperazine-2-carboxamide
CID 5018915
(2S)-1,4-bis(benzenesulfonyl)-N-(2-fluorophenyl)piperazine-2-carboxamide
CID 41299837
(2S)-1,4-bis(benzenesulfonyl)-N-(2-phenylsulfanylphenyl)piperazine-2-carboxamide
CID 126266915
1,4-bis(benzenesulfonyl)-N-(5-chloro-2-methylphenyl)piperazine-2-carboxamide
CID 23728036
1,4-bis(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)piperazine-2-carboxamide
CID 2864601

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide?
The IUPAC name of 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide (CID 4994357) is 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide is CC(C)(C)SCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide?
The InChIKey is XHXDNLQSNJYNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S3/c1-23(2,3)32-17-14-24-22(27)21-18-25(33(28,29)19-10-6-4-7-11-19)15-16-26(21)34(30,31)20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3,(H,24,27).
What are the key properties of 1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide?
1,4-bis(benzenesulfonyl)-N-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide has a molecular weight of 525.72 g/mol, XLogP of 2.40, 8 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-(2-tert-butylsulfanylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 4994357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).