N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide

C21H27ClN2O3S2 — CID 30218506

IUPACN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCCSCc2ccccc2Cl)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H27ClN2O3S2/c1-16-9-10-20(17(2)13-16)24(29(3,26)27)14-21(25)23-11-6-12-28-15-18-7-4-5-8-19(18)22/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyOKKNCPKMCVNVOW-UHFFFAOYSA-N
MW455.05 g/mol
LogP4.16
Rot. Bonds10

About N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide (PubChem CID 30218506) has the molecular formula C21H27ClN2O3S2 and a molecular weight of 455.05 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
PubChem CID30218506
Molecular FormulaC21H27ClN2O3S2
Molecular Weight455.05 g/mol
Exact Mass454.12
IUPAC NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
SMILESCc1ccc(N(CC(=O)NCCCSCc2ccccc2Cl)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H27ClN2O3S2/c1-16-9-10-20(17(2)13-16)24(29(3,26)27)14-21(25)23-11-6-12-28-15-18-7-4-5-8-19(18)22/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,23,25)
InChIKeyOKKNCPKMCVNVOW-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342568
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344534
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43896104
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
N-(2-chlorophenyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1203982

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide (CID 30218506) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide is Cc1ccc(N(CC(=O)NCCCSCc2ccccc2Cl)S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?
The InChIKey is OKKNCPKMCVNVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S2/c1-16-9-10-20(17(2)13-16)24(29(3,26)27)14-21(25)23-11-6-12-28-15-18-7-4-5-8-19(18)22/h4-5,7-10,13H,6,11-12,14-15H2,1-3H3,(H,23,25).
What are the key properties of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide?
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide has a molecular weight of 455.05 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30218506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).