6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine

C25H22F3N3O3S — CID 42875997

IUPAC6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESCc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1
InChIInChI=1S/C25H22F3N3O3S/c1-17-5-4-6-19(15-17)35(32,33)31-13-11-30(12-14-31)24-20-7-2-3-8-22(20)34-23-16-18(25(26,27)28)9-10-21(23)29-24/h2-10,15-16H,11-14H2,1H3
InChIKeyDWLMONMYPVJYBG-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.20
Rot. Bonds2

About 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine

6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine (PubChem CID 42875997) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine
PubChem CID42875997
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine
SMILESCc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1
InChIInChI=1S/C25H22F3N3O3S/c1-17-5-4-6-19(15-17)35(32,33)31-13-11-30(12-14-31)24-20-7-2-3-8-22(20)34-23-16-18(25(26,27)28)9-10-21(23)29-24/h2-10,15-16H,11-14H2,1H3
InChIKeyDWLMONMYPVJYBG-UHFFFAOYSA-N
XLogP5.20
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689254
6-[4-(3-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42876022
N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689251
6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399
benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
CID 42688377
(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688340
1-(2,5-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 5006087
6-(4-butylpiperazin-1-yl)-3-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 10179297
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine (CID 42875997) is 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine is Cc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1.
What is the InChIKey of 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
The InChIKey is DWLMONMYPVJYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-17-5-4-6-19(15-17)35(32,33)31-13-11-30(12-14-31)24-20-7-2-3-8-22(20)34-23-16-18(25(26,27)28)9-10-21(23)29-24/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine?
6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine has a molecular weight of 501.53 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42875997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).