N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide

C18H20N2O2S2 — CID 118256362

IUPACN-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(SSc2cccc(CNC(C)=O)c2)c1
InChIInChI=1S/C18H20N2O2S2/c1-13(21)19-11-15-5-3-7-17(9-15)23-24-18-8-4-6-16(10-18)12-20-14(2)22/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyXENDJECXVBYRAN-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.76
Rot. Bonds7

About N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide

N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide (PubChem CID 118256362) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
PubChem CID118256362
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC NameN-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1cccc(SSc2cccc(CNC(C)=O)c2)c1
InChIInChI=1S/C18H20N2O2S2/c1-13(21)19-11-15-5-3-7-17(9-15)23-24-18-8-4-6-16(10-18)12-20-14(2)22/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyXENDJECXVBYRAN-UHFFFAOYSA-N
XLogP3.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(acetamidomethyl)phenyl]-methyltin
CID 59658577
(3-methylsulfanylphenyl)methylcarbamic acid
CID 69246192
methyl 3-(acetamidomethyl)benzoate
CID 20717921
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 56704021
N-[[3-(1-hydroxyethenylamino)phenyl]methyl]acetamide
CID 118883103
N-[[3-(6-amino-3-pyridinyl)phenyl]methyl]acetamide
CID 90125227
S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
CID 58004919
N-benzylacetamide;toluene
CID 175498463
N-benzylacetamide;ethanamine
CID 22257034
N-[[3-[[ethyl(propyl)amino]methyl]phenyl]methyl]acetamide
CID 143915548
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide (CID 118256362) is N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(SSc2cccc(CNC(C)=O)c2)c1.
What is the InChIKey of N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide?
The InChIKey is XENDJECXVBYRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-13(21)19-11-15-5-3-7-17(9-15)23-24-18-8-4-6-16(10-18)12-20-14(2)22/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide?
N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide has a molecular weight of 360.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-(acetamidomethyl)phenyl]disulfanyl]phenyl]methyl]acetamide is sourced from PubChem (CID 118256362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).