N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

C21H27ClN2O4S2 — CID 30263560

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCC(C)Oc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S2/c1-16(2)28-20-10-8-19(9-11-20)24(30(3,26)27)14-21(25)23-12-13-29-15-17-4-6-18(22)7-5-17/h4-11,16H,12-15H2,1-3H3,(H,23,25)
InChIKeyTYOMIONWTYABHF-UHFFFAOYSA-N
MW471.04 g/mol
LogP3.94
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (PubChem CID 30263560) has the molecular formula C21H27ClN2O4S2 and a molecular weight of 471.04 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
PubChem CID30263560
Molecular FormulaC21H27ClN2O4S2
Molecular Weight471.04 g/mol
Exact Mass470.11
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
SMILESCC(C)Oc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S2/c1-16(2)28-20-10-8-19(9-11-20)24(30(3,26)27)14-21(25)23-12-13-29-15-17-4-6-18(22)7-5-17/h4-11,16H,12-15H2,1-3H3,(H,23,25)
InChIKeyTYOMIONWTYABHF-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263412
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 51342743
4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30301308
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 51342980
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30263555
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2289046
N-(2-cyclohexylsulfanylethyl)-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30267086
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342685
N-[(2,4-dichlorophenyl)methyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263695

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide (CID 30263560) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is CC(C)Oc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
The InChIKey is TYOMIONWTYABHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S2/c1-16(2)28-20-10-8-19(9-11-20)24(30(3,26)27)14-21(25)23-12-13-29-15-17-4-6-18(22)7-5-17/h4-11,16H,12-15H2,1-3H3,(H,23,25).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide has a molecular weight of 471.04 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide is sourced from PubChem (CID 30263560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).