N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C22H28N2O3S2 — CID 133160792

IUPACN-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCc1ccc(C(C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-4-17-7-9-18(10-8-17)16(2)23-29(26,27)19-11-12-21(28-3)20(15-19)22(25)24-13-5-6-14-24/h7-12,15-16,23H,4-6,13-14H2,1-3H3
InChIKeyMRSPEGVSHMFNNZ-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.25
Rot. Bonds7

About N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 133160792) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID133160792
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCc1ccc(C(C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C22H28N2O3S2/c1-4-17-7-9-18(10-8-17)16(2)23-29(26,27)19-11-12-21(28-3)20(15-19)22(25)24-13-5-6-14-24/h7-12,15-16,23H,4-6,13-14H2,1-3H3
InChIKeyMRSPEGVSHMFNNZ-UHFFFAOYSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 100735815
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133165611
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 30393288
3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236
methyl 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705
N-(3-methylbutan-2-yl)-4-methylsulfanyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133249991
N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133229560

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 133160792) is N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is CCc1ccc(C(C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is MRSPEGVSHMFNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-4-17-7-9-18(10-8-17)16(2)23-29(26,27)19-11-12-21(28-3)20(15-19)22(25)24-13-5-6-14-24/h7-12,15-16,23H,4-6,13-14H2,1-3H3.
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 432.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 133160792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).