[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone

C21H23ClN2O4S — CID 20962497

IUPAC[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-16-2-4-17(5-3-16)20(25)23-12-10-21(11-13-23)24(14-15-28-21)29(26,27)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3
InChIKeyANYJCSJBNUVZTC-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.30
Rot. Bonds3

About [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone

[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone (PubChem CID 20962497) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
PubChem CID20962497
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-16-2-4-17(5-3-16)20(25)23-12-10-21(11-13-23)24(14-15-28-21)29(26,27)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3
InChIKeyANYJCSJBNUVZTC-UHFFFAOYSA-N
XLogP3.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 26843529
1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 20962456
(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 18564887
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 18564888
4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
CID 158030734
(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 20962551
docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 7295643

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone (CID 20962497) is [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
The InChIKey is ANYJCSJBNUVZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-16-2-4-17(5-3-16)20(25)23-12-10-21(11-13-23)24(14-15-28-21)29(26,27)19-8-6-18(22)7-9-19/h2-9H,10-15H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone?
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone has a molecular weight of 434.95 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 20962497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).