(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

C21H22ClFN2O5S — CID 22584199

IUPAC(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)cc1
InChIInChI=1S/C21H22ClFN2O5S/c1-29-15-5-7-16(8-6-15)31(27,28)25-13-14-30-21(25)9-11-24(12-10-21)20(26)19-17(22)3-2-4-18(19)23/h2-8H,9-14H2,1H3
InChIKeyRXXQRSGFNRWQJU-UHFFFAOYSA-N
MW468.93 g/mol
LogP3.14
Rot. Bonds4

About (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 22584199) has the molecular formula C21H22ClFN2O5S and a molecular weight of 468.93 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID22584199
Molecular FormulaC21H22ClFN2O5S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)cc1
InChIInChI=1S/C21H22ClFN2O5S/c1-29-15-5-7-16(8-6-15)31(27,28)25-13-14-30-21(25)9-11-24(12-10-21)20(26)19-17(22)3-2-4-18(19)23/h2-8H,9-14H2,1H3
InChIKeyRXXQRSGFNRWQJU-UHFFFAOYSA-N
XLogP3.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-Chlorobenzoyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1147959
8-(2-Bromobenzoyl)-4-(4-methoxybenzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 22584190
(2-chloro-6-fluorophenyl)-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]methanone
CID 24818112
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonylbenzamide
CID 2545944
2-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 4879023
N-[2-(4-chlorophenoxy)ethyl]-2-methoxy-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 16302735
8-(2,4-Dichlorobenzoyl)-4-(4-methoxybenzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 22584201
2,4-dichloro-N-methyl-5-morpholin-4-ylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 24687395
2-chloro-N-[2-(4-chlorophenoxy)ethyl]-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 24978702
2-chloro-N-methyl-5-morpholin-4-ylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 24978744
2-chloro-N-methyl-N-(2-phenoxyethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 24983012
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[2-(4-chlorophenoxy)ethyl]-N-methylbenzamide
CID 25162407

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 22584199) is (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2c(F)cccc2Cl)CC3)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is RXXQRSGFNRWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O5S/c1-29-15-5-7-16(8-6-15)31(27,28)25-13-14-30-21(25)9-11-24(12-10-21)20(26)19-17(22)3-2-4-18(19)23/h2-8H,9-14H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 468.93 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 22584199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).