(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine

C29H24N2O6S2 — CID 92853639

IUPAC(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CCN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C29H24N2O6S2/c1-19-18-30(38(32,33)20-10-12-28-24(16-20)22-6-2-4-8-26(22)36-28)14-15-31(19)39(34,35)21-11-13-29-25(17-21)23-7-3-5-9-27(23)37-29/h2-13,16-17,19H,14-15,18H2,1H3/t19-/m0/s1
InChIKeyLRCRRPOEIJDTSF-IBGZPJMESA-N
MW560.65 g/mol
LogP5.57
Rot. Bonds4

About (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine

(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine (PubChem CID 92853639) has the molecular formula C29H24N2O6S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine
PubChem CID92853639
Molecular FormulaC29H24N2O6S2
Molecular Weight560.65 g/mol
Exact Mass560.11
IUPAC Name(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CCN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C29H24N2O6S2/c1-19-18-30(38(32,33)20-10-12-28-24(16-20)22-6-2-4-8-26(22)36-28)14-15-31(19)39(34,35)21-11-13-29-25(17-21)23-7-3-5-9-27(23)37-29/h2-13,16-17,19H,14-15,18H2,1H3/t19-/m0/s1
InChIKeyLRCRRPOEIJDTSF-IBGZPJMESA-N
XLogP5.57
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine?
The IUPAC name of (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine (CID 92853639) is (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CCN1S(=O)(=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine?
The InChIKey is LRCRRPOEIJDTSF-IBGZPJMESA-N. The full InChI is InChI=1S/C29H24N2O6S2/c1-19-18-30(38(32,33)20-10-12-28-24(16-20)22-6-2-4-8-26(22)36-28)14-15-31(19)39(34,35)21-11-13-29-25(17-21)23-7-3-5-9-27(23)37-29/h2-13,16-17,19H,14-15,18H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine?
(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine has a molecular weight of 560.65 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine is sourced from PubChem (CID 92853639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).