N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

C20H23ClN2O3S2 — CID 43004618

IUPACN-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O3S2/c1-15-8-9-17(14-18(15)21)22-20(24)19(10-12-27-2)23-28(25,26)13-11-16-6-4-3-5-7-16/h3-9,11,13-14,19,23H,10,12H2,1-2H3,(H,22,24)/b13-11+
InChIKeyYQGXQRKXSZUXKS-ACCUITESSA-N
MW439.00 g/mol
LogP4.30
Rot. Bonds9

About N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide

N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (PubChem CID 43004618) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
PubChem CID43004618
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC NameN-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
SMILESCSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H23ClN2O3S2/c1-15-8-9-17(14-18(15)21)22-20(24)19(10-12-27-2)23-28(25,26)13-11-16-6-4-3-5-7-16/h3-9,11,13-14,19,23H,10,12H2,1-2H3,(H,22,24)/b13-11+
InChIKeyYQGXQRKXSZUXKS-ACCUITESSA-N
XLogP4.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide with MolForge

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Related Compounds

4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]-N-(3,4,5-trimethoxyphenyl)butanamide
CID 16573293
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15989595
N-(4-methylpentyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43060632
N-[(4-chlorophenyl)methyl]-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 134016811
(2S)-N-cyclohexyl-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 52894474
methyl 6-[[4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanoyl]amino]hexanoate
CID 43004185
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 43004293
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
(2R)-N-(3-chloro-4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208439
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
(2S)-2-(benzenesulfonamido)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9212809
N-[(2R)-1-(3-fluoro-4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9216131

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide (CID 43004618) is N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is CSCCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
The InChIKey is YQGXQRKXSZUXKS-ACCUITESSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c1-15-8-9-17(14-18(15)21)22-20(24)19(10-12-27-2)23-28(25,26)13-11-16-6-4-3-5-7-16/h3-9,11,13-14,19,23H,10,12H2,1-2H3,(H,22,24)/b13-11+.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide?
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide has a molecular weight of 439.00 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide is sourced from PubChem (CID 43004618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).