1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone

C21H23ClN2O4S — CID 110213539

IUPAC1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C21H23ClN2O4S/c1-16(25)23-13-17-5-2-3-6-20(17)28-21(14-23)11-4-12-24(15-21)29(26,27)19-9-7-18(22)8-10-19/h2-3,5-10H,4,11-15H2,1H3
InChIKeyQMWBGVDNIHEPOO-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.30
Rot. Bonds2

About 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone

1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (PubChem CID 110213539) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
PubChem CID110213539
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C21H23ClN2O4S/c1-16(25)23-13-17-5-2-3-6-20(17)28-21(14-23)11-4-12-24(15-21)29(26,27)19-9-7-18(22)8-10-19/h2-3,5-10H,4,11-15H2,1H3
InChIKeyQMWBGVDNIHEPOO-UHFFFAOYSA-N
XLogP3.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (CID 110213539) is 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.
What is the SMILES notation for 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is CC(=O)N1Cc2ccccc2OC2(CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The InChIKey is QMWBGVDNIHEPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-16(25)23-13-17-5-2-3-6-20(17)28-21(14-23)11-4-12-24(15-21)29(26,27)19-9-7-18(22)8-10-19/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone has a molecular weight of 434.95 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 110213539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).