N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide

C20H25ClN2O5S2 — CID 30220878

IUPACN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25ClN2O5S2/c1-27-16-7-10-19(28-2)18(13-16)23(30(3,25)26)14-20(24)22-11-4-12-29-17-8-5-15(21)6-9-17/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,24)
InChIKeySPEZEVKRMKKDTE-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.42
Rot. Bonds11

About N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide

N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 30220878) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID30220878
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC NameN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25ClN2O5S2/c1-27-16-7-10-19(28-2)18(13-16)23(30(3,25)26)14-20(24)22-11-4-12-29-17-8-5-15(21)6-9-17/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,24)
InChIKeySPEZEVKRMKKDTE-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30206000
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2283290
N-[3-(2-chlorophenyl)propyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30220809
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 2890925
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 30223775
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 51342743
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30222610
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220896
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide (CID 30220878) is N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(OC)c(N(CC(=O)NCCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is SPEZEVKRMKKDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S2/c1-27-16-7-10-19(28-2)18(13-16)23(30(3,25)26)14-20(24)22-11-4-12-29-17-8-5-15(21)6-9-17/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,24).
What are the key properties of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 473.02 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30220878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).