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

C21H27ClN2O3S2 — CID 30263555

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S2/c1-16(2)19-6-4-5-7-20(19)24(29(3,26)27)14-21(25)23-12-13-28-15-17-8-10-18(22)11-9-17/h4-11,16H,12-15H2,1-3H3,(H,23,25)
InChIKeyRLHNWJAKAGPFBW-UHFFFAOYSA-N
MW455.05 g/mol
LogP4.28
Rot. Bonds10

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

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide (PubChem CID 30263555) has the molecular formula C21H27ClN2O3S2 and a molecular weight of 455.05 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
PubChem CID30263555
Molecular FormulaC21H27ClN2O3S2
Molecular Weight455.05 g/mol
Exact Mass454.12
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
SMILESCC(C)c1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S2/c1-16(2)19-6-4-5-7-20(19)24(29(3,26)27)14-21(25)23-12-13-28-15-17-8-10-18(22)11-9-17/h4-11,16H,12-15H2,1-3H3,(H,23,25)
InChIKeyRLHNWJAKAGPFBW-UHFFFAOYSA-N
XLogP4.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.05
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30301142
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 30262952
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 51342743
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263560
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035767

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide (CID 30263555) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide is CC(C)c1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The InChIKey is RLHNWJAKAGPFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S2/c1-16(2)19-6-4-5-7-20(19)24(29(3,26)27)14-21(25)23-12-13-28-15-17-8-10-18(22)11-9-17/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-2-propan-2-ylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide has a molecular weight of 455.05 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30263555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).