N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide

C18H28N2O5S2 — CID 121164360

IUPACN-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCCS(=O)(=O)C1CN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1
InChIInChI=1S/C18H28N2O5S2/c1-6-26(22,23)16-10-20(11-16)17(21)7-8-19-27(24,25)18-14(4)12(2)9-13(3)15(18)5/h9,16,19H,6-8,10-11H2,1-5H3
InChIKeyPVPOUEHWFXIXAC-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.23
Rot. Bonds7

About N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide

N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 121164360) has the molecular formula C18H28N2O5S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID121164360
Molecular FormulaC18H28N2O5S2
Molecular Weight416.57 g/mol
Exact Mass416.14
IUPAC NameN-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCCS(=O)(=O)C1CN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1
InChIInChI=1S/C18H28N2O5S2/c1-6-26(22,23)16-10-20(11-16)17(21)7-8-19-27(24,25)18-14(4)12(2)9-13(3)15(18)5/h9,16,19H,6-8,10-11H2,1-5H3
InChIKeyPVPOUEHWFXIXAC-UHFFFAOYSA-N
XLogP1.23
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide with MolForge

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Related Compounds

2,3,5,6-tetramethyl-N-[3-(4-methylsulfonylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 90586392
methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264262
propyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 78846405
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide;hydrochloride
CID 119413364
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 119373971
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 119381659
2,3,4,5,6-pentamethyl-N-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 51293304
N-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 17420710
2,3,5,6-tetramethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62659681
2,3,4,5,6-pentamethyl-N-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119542277
N-hexyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 19681252

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide (CID 121164360) is N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide is CCS(=O)(=O)C1CN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1.
What is the InChIKey of N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is PVPOUEHWFXIXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S2/c1-6-26(22,23)16-10-20(11-16)17(21)7-8-19-27(24,25)18-14(4)12(2)9-13(3)15(18)5/h9,16,19H,6-8,10-11H2,1-5H3.
What are the key properties of N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide?
N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 416.57 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethylsulfonylazetidin-1-yl)-3-oxopropyl]-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 121164360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).