2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide

C21H28N2O3S2 — CID 112762191

IUPAC2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCCc1ccc(C(C)NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O3S2/c1-4-17-10-12-18(13-11-17)16(2)22-21(24)20(14-15-27-3)23-28(25,26)19-8-6-5-7-9-19/h5-13,16,20,23H,4,14-15H2,1-3H3,(H,22,24)
InChIKeyZHOPBDTYOVRWFT-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.53
Rot. Bonds10

About 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide

2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide (PubChem CID 112762191) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide
PubChem CID112762191
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide
SMILESCCc1ccc(C(C)NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O3S2/c1-4-17-10-12-18(13-11-17)16(2)22-21(24)20(14-15-27-3)23-28(25,26)19-8-6-5-7-9-19/h5-13,16,20,23H,4,14-15H2,1-3H3,(H,22,24)
InChIKeyZHOPBDTYOVRWFT-UHFFFAOYSA-N
XLogP3.53
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonamido)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-4-methylsulfanylbutanamide
CID 55982781
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
2-(benzenesulfonamido)-N-[1-(2-chlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 55334688
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302
(2S)-2-amino-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119269302
(2R)-2-(benzenesulfonamido)-N-(2-ethyl-6-methylphenyl)-4-methylsulfanylbutanamide
CID 8761233
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
N-[1-(1-adamantyl)ethyl]-2-(benzenesulfonamido)-4-methylsulfanylbutanamide
CID 112789579
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-phenylpropanamide
CID 28541376

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide (CID 112762191) is 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide is CCc1ccc(C(C)NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is ZHOPBDTYOVRWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-4-17-10-12-18(13-11-17)16(2)22-21(24)20(14-15-27-3)23-28(25,26)19-8-6-5-7-9-19/h5-13,16,20,23H,4,14-15H2,1-3H3,(H,22,24).
What are the key properties of 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide?
2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 420.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 112762191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).