N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide

C13H26N2O3S2 — CID 60717358

IUPACN-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O3S2/c1-3-20(17,18)14-12(8-11-19-2)13(16)15-9-6-4-5-7-10-15/h12,14H,3-11H2,1-2H3
InChIKeyAEZGPFLTJRDEMU-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.45
Rot. Bonds7

About N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide

N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide (PubChem CID 60717358) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
PubChem CID60717358
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC NameN-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O3S2/c1-3-20(17,18)14-12(8-11-19-2)13(16)15-9-6-4-5-7-10-15/h12,14H,3-11H2,1-2H3
InChIKeyAEZGPFLTJRDEMU-UHFFFAOYSA-N
XLogP1.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627
N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
CID 62849678
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)ethanesulfonamide
CID 112687583
N-(4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4806782
N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide
CID 55513680
N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
CID 55363982
3-methyl-N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20873658
N-cyano-2-(ethylsulfonylamino)-4-methylsulfanylbutanamide
CID 79194141
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
The IUPAC name of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide (CID 60717358) is N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide is CCS(=O)(=O)NC(CCSC)C(=O)N1CCCCCC1.
What is the InChIKey of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
The InChIKey is AEZGPFLTJRDEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-3-20(17,18)14-12(8-11-19-2)13(16)15-9-6-4-5-7-10-15/h12,14H,3-11H2,1-2H3.
What are the key properties of N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide?
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide has a molecular weight of 322.50 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide is sourced from PubChem (CID 60717358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).