N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

C20H25ClN2O5S2 — CID 51342743

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C20H25ClN2O5S2/c1-27-17-8-9-18(19(12-17)28-2)23(30(3,25)26)13-20(24)22-10-11-29-14-15-4-6-16(21)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,24)
InChIKeyJBIHEZCCKVFKSN-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.17
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 51342743) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID51342743
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C20H25ClN2O5S2/c1-27-17-8-9-18(19(12-17)28-2)23(30(3,25)26)13-20(24)22-10-11-29-14-15-4-6-16(21)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,24)
InChIKeyJBIHEZCCKVFKSN-UHFFFAOYSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.02
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345118
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263560
N-(2-benzylsulfanylethyl)-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 51345114
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30263555
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 2890925
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30220878
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
N-[(2,4-dichlorophenyl)methyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 51342745
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
N-(2-benzylsulfanylethyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2292014

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 51342743) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is JBIHEZCCKVFKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S2/c1-27-17-8-9-18(19(12-17)28-2)23(30(3,25)26)13-20(24)22-10-11-29-14-15-4-6-16(21)7-5-15/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,24).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 473.02 g/mol, XLogP of 3.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 51342743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).