N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C20H32N2O3S2 — CID 133229560

IUPACN-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H32N2O3S2/c1-4-6-9-16(5-2)15-21-27(24,25)17-10-11-19(26-3)18(14-17)20(23)22-12-7-8-13-22/h10-11,14,16,21H,4-9,12-13,15H2,1-3H3
InChIKeySJPHKDUMTJVAMU-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.14
Rot. Bonds10

About N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 133229560) has the molecular formula C20H32N2O3S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID133229560
Molecular FormulaC20H32N2O3S2
Molecular Weight412.62 g/mol
Exact Mass412.19
IUPAC NameN-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCCCC(CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C20H32N2O3S2/c1-4-6-9-16(5-2)15-21-27(24,25)17-10-11-19(26-3)18(14-17)20(23)22-12-7-8-13-22/h10-11,14,16,21H,4-9,12-13,15H2,1-3H3
InChIKeySJPHKDUMTJVAMU-UHFFFAOYSA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2-ethylhexylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 133164856
N-(2-ethylhexyl)-4-methoxy-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133164270
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671
3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-(2-phenylpropyl)benzenesulfonamide
CID 133229568
N-(2-aminopropyl)-3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119050679
4-amino-N-(2-ethylhexyl)-3-fluorobenzenesulfonamide
CID 107819740
N-(2-ethylhexyl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858663
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 133229560) is N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is CCCCC(CC)CNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1.
What is the InChIKey of N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is SJPHKDUMTJVAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S2/c1-4-6-9-16(5-2)15-21-27(24,25)17-10-11-19(26-3)18(14-17)20(23)22-12-7-8-13-22/h10-11,14,16,21H,4-9,12-13,15H2,1-3H3.
What are the key properties of N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 412.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 133229560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).