6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine

C24H23N3O3S — CID 46335399

IUPAC6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESCc1ccccc1S(=O)(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C24H23N3O3S/c1-18-8-2-7-13-23(18)31(28,29)27-16-14-26(15-17-27)24-19-9-3-5-11-21(19)30-22-12-6-4-10-20(22)25-24/h2-13H,14-17H2,1H3
InChIKeyXTQGCKGYVUTNFY-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.19
Rot. Bonds2

About 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine

6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine (PubChem CID 46335399) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
PubChem CID46335399
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
SMILESCc1ccccc1S(=O)(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C24H23N3O3S/c1-18-8-2-7-13-23(18)31(28,29)27-16-14-26(15-17-27)24-19-9-3-5-11-21(19)30-22-12-6-4-10-20(22)25-24/h2-13H,14-17H2,1H3
InChIKeyXTQGCKGYVUTNFY-UHFFFAOYSA-N
XLogP4.19
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine (CID 46335399) is 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine is Cc1ccccc1S(=O)(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
The InChIKey is XTQGCKGYVUTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-18-8-2-7-13-23(18)31(28,29)27-16-14-26(15-17-27)24-19-9-3-5-11-21(19)30-22-12-6-4-10-20(22)25-24/h2-13H,14-17H2,1H3.
What are the key properties of 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine?
6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine has a molecular weight of 433.53 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 46335399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).