1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone

C19H29N3O4S — CID 58245145

IUPAC1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(C)CC3)cc1
InChIInChI=1S/C19H29N3O4S/c1-15(23)16-5-7-18(8-6-16)27(24,25)22-14-17(13-20(2)3)26-19(22)9-11-21(4)12-10-19/h5-8,17H,9-14H2,1-4H3
InChIKeyVAOHRCMIMXNAJT-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.26
Rot. Bonds5

About 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone

1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 58245145) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
PubChem CID58245145
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(C)CC3)cc1
InChIInChI=1S/C19H29N3O4S/c1-15(23)16-5-7-18(8-6-16)27(24,25)22-14-17(13-20(2)3)26-19(22)9-11-21(4)12-10-19/h5-8,17H,9-14H2,1-4H3
InChIKeyVAOHRCMIMXNAJT-UHFFFAOYSA-N
XLogP1.26
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 46194618
1-[4-[[4-(4-acetylphenyl)sulfonyl-2-[(dimethylamino)methyl]-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(pyridin-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane;isocyanic acid
CID 157178706
1-[4-[(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 52918753
1-[4-[[4-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
CID 58245567
1-[4-[(8-prop-2-enyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 46195039
1-[4-[[2-[(dimethylamino)methyl]-1-oxa-8-azaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 122519799
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
8-(cyclopropylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[8-(cyclopropylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 161471298
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 137480244
2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
CID 58245188

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (CID 58245145) is 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC(CN(C)C)OC23CCN(C)CC3)cc1.
What is the InChIKey of 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
The InChIKey is VAOHRCMIMXNAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15(23)16-5-7-18(8-6-16)27(24,25)22-14-17(13-20(2)3)26-19(22)9-11-21(4)12-10-19/h5-8,17H,9-14H2,1-4H3.
What are the key properties of 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 58245145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).