4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide

C22H28ClN3O4S2 — CID 30301308

IUPAC4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(CC(=O)NCCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28ClN3O4S2/c1-25(2)22(28)18-7-11-20(12-8-18)26(32(3,29)30)15-21(27)24-13-4-14-31-16-17-5-9-19(23)10-6-17/h5-12H,4,13-16H2,1-3H3,(H,24,27)
InChIKeyLBKZEBOSJGHDCK-UHFFFAOYSA-N
MW498.07 g/mol
LogP3.25
Rot. Bonds11

About 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide

4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide (PubChem CID 30301308) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
PubChem CID30301308
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC Name4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N(CC(=O)NCCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28ClN3O4S2/c1-25(2)22(28)18-7-11-20(12-8-18)26(32(3,29)30)15-21(27)24-13-4-14-31-16-17-5-9-19(23)10-6-17/h5-12H,4,13-16H2,1-3H3,(H,24,27)
InChIKeyLBKZEBOSJGHDCK-UHFFFAOYSA-N
XLogP3.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.25
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-[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
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30263641
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
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
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide (CID 30301308) is 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N(CC(=O)NCCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
The InChIKey is LBKZEBOSJGHDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S2/c1-25(2)22(28)18-7-11-20(12-8-18)26(32(3,29)30)15-21(27)24-13-4-14-31-16-17-5-9-19(23)10-6-17/h5-12H,4,13-16H2,1-3H3,(H,24,27).
What are the key properties of 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide?
4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide has a molecular weight of 498.07 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 30301308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).