N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide

C20H25NO3S2 — CID 8743244

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(CSCCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO3S2/c1-16-3-7-18(8-4-16)15-25-13-12-21-20(22)11-14-26(23,24)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,21,22)
InChIKeyKVRLUXKILKESHR-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.52
Rot. Bonds9

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 8743244) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID8743244
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(CSCCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO3S2/c1-16-3-7-18(8-4-16)15-25-13-12-21-20(22)11-14-26(23,24)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,21,22)
InChIKeyKVRLUXKILKESHR-UHFFFAOYSA-N
XLogP3.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.52
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-benzylsulfanylethyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 8749612
N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110307738
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-[3-[2-[(4-methylphenyl)methylsulfanyl]ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 27882717
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 55379953
N-[2-(benzylsulfamoyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55726790
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 8743244) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(CSCCNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is KVRLUXKILKESHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-16-3-7-18(8-4-16)15-25-13-12-21-20(22)11-14-26(23,24)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3,(H,21,22).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 391.56 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 8743244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).