6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine

C26H26ClN3O4S — CID 93007031

IUPAC6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](C)C1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C26H26ClN3O4S/c1-17-4-10-23-25(14-17)34-24-11-7-20(33-3)15-22(24)26(28-23)29-12-13-30(18(2)16-29)35(31,32)21-8-5-19(27)6-9-21/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1
InChIKeyIVAQFEXHAKERLK-GOSISDBHSA-N
MW512.03 g/mol
LogP5.24
Rot. Bonds3

About 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine

6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine (PubChem CID 93007031) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
PubChem CID93007031
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](C)C1)=Nc1ccc(C)cc1O2
InChIInChI=1S/C26H26ClN3O4S/c1-17-4-10-23-25(14-17)34-24-11-7-20(33-3)15-22(24)26(28-23)29-12-13-30(18(2)16-29)35(31,32)21-8-5-19(27)6-9-21/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1
InChIKeyIVAQFEXHAKERLK-GOSISDBHSA-N
XLogP5.24
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 93007060
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93007006
1-[(2S)-4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 93006578
(2-fluorophenyl)-[4-(9-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 42688520
2-methoxy-1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 42688776
6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 42875797
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42689483
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine (CID 93007031) is 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine is COc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](C)C1)=Nc1ccc(C)cc1O2.
What is the InChIKey of 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
The InChIKey is IVAQFEXHAKERLK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-17-4-10-23-25(14-17)34-24-11-7-20(33-3)15-22(24)26(28-23)29-12-13-30(18(2)16-29)35(31,32)21-8-5-19(27)6-9-21/h4-11,14-15,18H,12-13,16H2,1-3H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine?
6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine has a molecular weight of 512.03 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 93007031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).