N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide

C17H21N3O5S — CID 113157389

IUPACN-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCC2(CC1)OCCO2)c1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O5S/c1-26(22,23)20(15-4-2-14(12-18)3-5-15)13-16(21)19-8-6-17(7-9-19)24-10-11-25-17/h2-5H,6-11,13H2,1H3
InChIKeySESVECMPDRATFK-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.69
Rot. Bonds4

About N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide

N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 113157389) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide
PubChem CID113157389
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCC2(CC1)OCCO2)c1ccc(C#N)cc1
InChIInChI=1S/C17H21N3O5S/c1-26(22,23)20(15-4-2-14(12-18)3-5-15)13-16(21)19-8-6-17(7-9-19)24-10-11-25-17/h2-5H,6-11,13H2,1H3
InChIKeySESVECMPDRATFK-UHFFFAOYSA-N
XLogP0.69
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 113153646
N-(4-cyanophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113157359
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113156420
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 113155268
N-(2-morpholin-4-yl-2-oxoethyl)-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 50944502
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 113150950
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]-N-(2-fluorophenyl)methanesulfonamide
CID 113143438
N-(4-bromophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 1097974
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)methanesulfonamide
CID 2207186
N-[4-[acetyl-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 113175931
N-(2,4-dimethylphenyl)-N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]methanesulfonamide
CID 113142052

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide (CID 113157389) is N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCC2(CC1)OCCO2)c1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is SESVECMPDRATFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-26(22,23)20(15-4-2-14(12-18)3-5-15)13-16(21)19-8-6-17(7-9-19)24-10-11-25-17/h2-5H,6-11,13H2,1H3.
What are the key properties of N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide?
N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 113157389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).