N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C18H27FN2O3S2 — CID 24818106

IUPACN-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCCC1
InChIInChI=1S/C18H27FN2O3S2/c1-25-14-11-16(18(22)21-12-7-3-2-4-8-13-21)20-26(23,24)17-10-6-5-9-15(17)19/h5-6,9-10,16,20H,2-4,7-8,11-14H2,1H3
InChIKeyYMMUTCRSARGFJR-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.02
Rot. Bonds7

About N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 24818106) has the molecular formula C18H27FN2O3S2 and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID24818106
Molecular FormulaC18H27FN2O3S2
Molecular Weight402.56 g/mol
Exact Mass402.14
IUPAC NameN-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCCC1
InChIInChI=1S/C18H27FN2O3S2/c1-25-14-11-16(18(22)21-12-7-3-2-4-8-13-21)20-26(23,24)17-10-6-5-9-15(17)19/h5-6,9-10,16,20H,2-4,7-8,11-14H2,1H3
InChIKeyYMMUTCRSARGFJR-UHFFFAOYSA-N
XLogP3.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 24818106) is N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCCCCC1.
What is the InChIKey of N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is YMMUTCRSARGFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3S2/c1-25-14-11-16(18(22)21-12-7-3-2-4-8-13-21)20-26(23,24)17-10-6-5-9-15(17)19/h5-6,9-10,16,20H,2-4,7-8,11-14H2,1H3.
What are the key properties of N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azocan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 24818106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).