(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine

C17H18I2N2O4S2 — CID 92905831

IUPAC(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(I)cc2)CCN1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C17H18I2N2O4S2/c1-13-12-20(26(22,23)16-6-2-14(18)3-7-16)10-11-21(13)27(24,25)17-8-4-15(19)5-9-17/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyLRJDLQRVSDKMMU-ZDUSSCGKSA-N
MW632.28 g/mol
LogP2.98
Rot. Bonds4

About (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine

(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine (PubChem CID 92905831) has the molecular formula C17H18I2N2O4S2 and a molecular weight of 632.28 g/mol. Its IUPAC name is (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine
PubChem CID92905831
Molecular FormulaC17H18I2N2O4S2
Molecular Weight632.28 g/mol
Exact Mass631.88
IUPAC Name(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(I)cc2)CCN1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C17H18I2N2O4S2/c1-13-12-20(26(22,23)16-6-2-14(18)3-7-16)10-11-21(13)27(24,25)17-8-4-15(19)5-9-17/h2-9,13H,10-12H2,1H3/t13-/m0/s1
InChIKeyLRJDLQRVSDKMMU-ZDUSSCGKSA-N
XLogP2.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
CID 2896880
2-methyl-1,4-bis[(4-propan-2-ylphenyl)sulfonyl]piperazine
CID 2899373
(2S)-1-(4-iodophenyl)sulfonyl-2-methylpiperazine
CID 82755760
4-(4-iodophenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 5154775
1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 15992527
4-(4-iodophenyl)sulfonyl-1-(4-methoxyphenyl)-2-methylpiperazine
CID 5167462
1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
(3S)-3-fluoro-1-(4-iodophenyl)sulfonylpyrrolidine
CID 58293231
3-fluoro-1-(4-iodophenyl)sulfonylpyrrolidine
CID 67222791
1-(4-iodophenyl)sulfonylpyrrolidin-3-ol
CID 62918644
(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 98161840

Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine?
The IUPAC name of (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine (CID 92905831) is (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine?
The canonical SMILES for (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2ccc(I)cc2)CCN1S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine?
The InChIKey is LRJDLQRVSDKMMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18I2N2O4S2/c1-13-12-20(26(22,23)16-6-2-14(18)3-7-16)10-11-21(13)27(24,25)17-8-4-15(19)5-9-17/h2-9,13H,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine?
(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine has a molecular weight of 632.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine is sourced from PubChem (CID 92905831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).