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

C23H23NOS — CID 126175616

IUPACN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
SMILESCc1cccc(CSCCNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H23NOS/c1-18-6-5-7-19(16-18)17-26-15-14-24-23(25)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-13,16H,14-15,17H2,1H3,(H,24,25)
InChIKeyXOBIFPKXVMRNOM-UHFFFAOYSA-N
MW361.51 g/mol
LogP5.33
Rot. Bonds7

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

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide (PubChem CID 126175616) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
PubChem CID126175616
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
SMILESCc1cccc(CSCCNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C23H23NOS/c1-18-6-5-7-19(16-18)17-26-15-14-24-23(25)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-13,16H,14-15,17H2,1H3,(H,24,25)
InChIKeyXOBIFPKXVMRNOM-UHFFFAOYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonamido)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 126414764
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 2288627
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46770097
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 32964700
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide?
The IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide (CID 126175616) is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide?
The canonical SMILES for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide is Cc1cccc(CSCCNC(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide?
The InChIKey is XOBIFPKXVMRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS/c1-18-6-5-7-19(16-18)17-26-15-14-24-23(25)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-13,16H,14-15,17H2,1H3,(H,24,25).
What are the key properties of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide?
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide has a molecular weight of 361.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 126175616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).