4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C23H22N4O2S2 — CID 1038871

IUPAC4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H22N4O2S2/c28-31(29,21-13-7-12-20-22(21)25-30-24-20)27-16-14-26(15-17-27)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,23H,14-17H2
InChIKeyLNKNXDCOKTUDLB-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.79
Rot. Bonds5

About 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 1038871) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID1038871
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H22N4O2S2/c28-31(29,21-13-7-12-20-22(21)25-30-24-20)27-16-14-26(15-17-27)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,23H,14-17H2
InChIKeyLNKNXDCOKTUDLB-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 1038871) is 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is LNKNXDCOKTUDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c28-31(29,21-13-7-12-20-22(21)25-30-24-20)27-16-14-26(15-17-27)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,23H,14-17H2.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 450.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 1038871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).