2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

C21H19ClN2OS2 — CID 36542410

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2OS2/c22-18-5-1-3-16(11-18)13-26-15-21(25)24-19-6-8-20(9-7-19)27-14-17-4-2-10-23-12-17/h1-12H,13-15H2,(H,24,25)
InChIKeyBBGTUAMPCGLTJP-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.90
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 36542410) has the molecular formula C21H19ClN2OS2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID36542410
Molecular FormulaC21H19ClN2OS2
Molecular Weight414.98 g/mol
Exact Mass414.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C21H19ClN2OS2/c22-18-5-1-3-16(11-18)13-26-15-21(25)24-19-6-8-20(9-7-19)27-14-17-4-2-10-23-12-17/h1-12H,13-15H2,(H,24,25)
InChIKeyBBGTUAMPCGLTJP-UHFFFAOYSA-N
XLogP5.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 27700031
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55545825
N-[4-(aminomethyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 166227163
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859
2-(1,3-dioxoisoindol-2-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 34425182
methyl 2-chloro-5-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]benzoate
CID 55671008
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 40713437
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (CID 36542410) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is O=C(CSCc1cccc(Cl)c1)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is BBGTUAMPCGLTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS2/c22-18-5-1-3-16(11-18)13-26-15-21(25)24-19-6-8-20(9-7-19)27-14-17-4-2-10-23-12-17/h1-12H,13-15H2,(H,24,25).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 414.98 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 36542410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).