3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one

C22H23ClN2O4S — CID 71839701

IUPAC3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC3CN(C(=O)C=Cc4cccc(Cl)c4)CC(C2)O3)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-16-5-8-21(9-6-16)30(27,28)25-14-19-12-24(13-20(15-25)29-19)22(26)10-7-17-3-2-4-18(23)11-17/h2-11,19-20H,12-15H2,1H3
InChIKeyWSALJWQWMMLKHB-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.96
Rot. Bonds4

About 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one

3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one (PubChem CID 71839701) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
PubChem CID71839701
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC3CN(C(=O)C=Cc4cccc(Cl)c4)CC(C2)O3)cc1
InChIInChI=1S/C22H23ClN2O4S/c1-16-5-8-21(9-6-16)30(27,28)25-14-19-12-24(13-20(15-25)29-19)22(26)10-7-17-3-2-4-18(23)11-17/h2-11,19-20H,12-15H2,1H3
InChIKeyWSALJWQWMMLKHB-UHFFFAOYSA-N
XLogP2.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone
CID 95100527
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(3-chlorophenyl)-1-[(2S,5R)-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 6554479
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 55527087
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
N-[(3S)-1-[(Z)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455074

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one (CID 71839701) is 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CC3CN(C(=O)C=Cc4cccc(Cl)c4)CC(C2)O3)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
The InChIKey is WSALJWQWMMLKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-16-5-8-21(9-6-16)30(27,28)25-14-19-12-24(13-20(15-25)29-19)22(26)10-7-17-3-2-4-18(23)11-17/h2-11,19-20H,12-15H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one?
3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one has a molecular weight of 446.96 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 71839701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).