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

C20H25ClN2O5S2 — CID 30221096

IUPACN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H25ClN2O5S2/c1-27-18-10-7-16(13-19(18)28-2)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)
InChIKeyCBULAFBERNGPAP-UHFFFAOYSA-N
MW473.02 g/mol
LogP3.42
Rot. Bonds11

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

N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 30221096) has the molecular formula C20H25ClN2O5S2 and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID30221096
Molecular FormulaC20H25ClN2O5S2
Molecular Weight473.02 g/mol
Exact Mass472.09
IUPAC NameN-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H25ClN2O5S2/c1-27-18-10-7-16(13-19(18)28-2)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)
InChIKeyCBULAFBERNGPAP-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

2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30220878
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215524
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 30223775
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
N-(4-chlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1100013
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30215519
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2279376
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30221102
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 5047767

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 30221096) is N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)NCCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is CBULAFBERNGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S2/c1-27-18-10-7-16(13-19(18)28-2)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-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-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-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30221096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).