N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide

C19H28N2O5S — CID 113142052

IUPACN-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
SMILESCc1ccc(N(CCC(=O)N2CCC3(CC2)OCCO3)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H28N2O5S/c1-15-4-5-17(16(2)14-15)21(27(3,23)24)9-6-18(22)20-10-7-19(8-11-20)25-12-13-26-19/h4-5,14H,6-13H2,1-3H3
InChIKeyUXLAVBLDLVJCNN-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.83
Rot. Bonds5

About N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide

N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113142052) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113142052
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
SMILESCc1ccc(N(CCC(=O)N2CCC3(CC2)OCCO3)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C19H28N2O5S/c1-15-4-5-17(16(2)14-15)21(27(3,23)24)9-6-18(22)20-10-7-19(8-11-20)25-12-13-26-19/h4-5,14H,6-13H2,1-3H3
InChIKeyUXLAVBLDLVJCNN-UHFFFAOYSA-N
XLogP1.83
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 113142063
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-N-(2-fluorophenyl)methanesulfonamide
CID 113143438
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
CID 113138786
N-benzyl-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
CID 113138654
N-(2,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142126
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2,4-dimethylbenzenesulfonamide
CID 112994205
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 113153646
N-(3-methylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113141742
N-cyclopropyl-3-(2,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142007
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 113142578
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113068765
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113156420

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide (CID 113142052) is N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide is Cc1ccc(N(CCC(=O)N2CCC3(CC2)OCCO3)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is UXLAVBLDLVJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-15-4-5-17(16(2)14-15)21(27(3,23)24)9-6-18(22)20-10-7-19(8-11-20)25-12-13-26-19/h4-5,14H,6-13H2,1-3H3.
What are the key properties of N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide?
N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113142052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).