11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine

C27H29ClN2O2S — CID 122188542

IUPAC11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCCC1CCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H29ClN2O2S/c28-23-14-16-25(17-15-23)33(31,32)30-19-6-5-9-24(30)18-20-29-26-10-3-1-7-21(26)12-13-22-8-2-4-11-27(22)29/h1-4,7-8,10-11,14-17,24H,5-6,9,12-13,18-20H2
InChIKeyVUBCFTPKVPIZFQ-UHFFFAOYSA-N
MW481.06 g/mol
LogP6.21
Rot. Bonds5

About 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine

11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 122188542) has the molecular formula C27H29ClN2O2S and a molecular weight of 481.06 g/mol. Its IUPAC name is 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID122188542
Molecular FormulaC27H29ClN2O2S
Molecular Weight481.06 g/mol
Exact Mass480.16
IUPAC Name11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCCC1CCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H29ClN2O2S/c28-23-14-16-25(17-15-23)33(31,32)30-19-6-5-9-24(30)18-20-29-26-10-3-1-7-21(26)12-13-22-8-2-4-11-27(22)29/h1-4,7-8,10-11,14-17,24H,5-6,9,12-13,18-20H2
InChIKeyVUBCFTPKVPIZFQ-UHFFFAOYSA-N
XLogP6.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine (CID 122188542) is 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine is O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1CCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is VUBCFTPKVPIZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2S/c28-23-14-16-25(17-15-23)33(31,32)30-19-6-5-9-24(30)18-20-29-26-10-3-1-7-21(26)12-13-22-8-2-4-11-27(22)29/h1-4,7-8,10-11,14-17,24H,5-6,9,12-13,18-20H2.
What are the key properties of 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 481.06 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethyl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 122188542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).