6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine

C26H27N3O4S — CID 93007060

IUPAC6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)C[C@@H]2C)cc1
InChIInChI=1S/C26H27N3O4S/c1-18-8-13-24-22(16-18)26(27-23-6-4-5-7-25(23)33-24)28-14-15-29(19(2)17-28)34(30,31)21-11-9-20(32-3)10-12-21/h4-13,16,19H,14-15,17H2,1-3H3/t19-/m0/s1
InChIKeyXPSQKYIWLGYBSF-IBGZPJMESA-N
MW477.59 g/mol
LogP4.58
Rot. Bonds3

About 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine

6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine (PubChem CID 93007060) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
PubChem CID93007060
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
SMILESCOc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)C[C@@H]2C)cc1
InChIInChI=1S/C26H27N3O4S/c1-18-8-13-24-22(16-18)26(27-23-6-4-5-7-25(23)33-24)28-14-15-29(19(2)17-28)34(30,31)21-11-9-20(32-3)10-12-21/h4-13,16,19H,14-15,17H2,1-3H3/t19-/m0/s1
InChIKeyXPSQKYIWLGYBSF-IBGZPJMESA-N
XLogP4.58
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine with MolForge

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Related Compounds

6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
6-[(3R)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 93007031
6-[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93006996
6-[(3R)-4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-9-methoxybenzo[b][1,4]benzoxazepine
CID 93007006
6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine
CID 42689905
(2R)-N-(2,4-dimethoxyphenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006931
10-methoxy-6-[4-(3-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 42689875
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
2-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 42876000
6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-8-methoxybenzo[b][1,4]benzoxazepine
CID 42689781
6-[4-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpiperazin-1-yl]-10-methoxybenzo[b][1,4]benzoxazepine
CID 42689876

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine (CID 93007060) is 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine is COc1ccc(S(=O)(=O)N2CCN(C3=Nc4ccccc4Oc4ccc(C)cc43)C[C@@H]2C)cc1.
What is the InChIKey of 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine?
The InChIKey is XPSQKYIWLGYBSF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-18-8-13-24-22(16-18)26(27-23-6-4-5-7-25(23)33-24)28-14-15-29(19(2)17-28)34(30,31)21-11-9-20(32-3)10-12-21/h4-13,16,19H,14-15,17H2,1-3H3/t19-/m0/s1.
What are the key properties of 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine?
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine has a molecular weight of 477.59 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 93007060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).