2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide

C21H27NOS — CID 19062812

IUPAC2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
SMILESCC(C)C(NC(=O)c1ccccc1SCc1ccccc1)C(C)C
InChIInChI=1S/C21H27NOS/c1-15(2)20(16(3)4)22-21(23)18-12-8-9-13-19(18)24-14-17-10-6-5-7-11-17/h5-13,15-16,20H,14H2,1-4H3,(H,22,23)
InChIKeyZMDKHHQXFJPNFC-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.39
Rot. Bonds7

About 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide

2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide (PubChem CID 19062812) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
PubChem CID19062812
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
SMILESCC(C)C(NC(=O)c1ccccc1SCc1ccccc1)C(C)C
InChIInChI=1S/C21H27NOS/c1-15(2)20(16(3)4)22-21(23)18-12-8-9-13-19(18)24-14-17-10-6-5-7-11-17/h5-13,15-16,20H,14H2,1-4H3,(H,22,23)
InChIKeyZMDKHHQXFJPNFC-UHFFFAOYSA-N
XLogP5.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide (CID 19062812) is 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide is CC(C)C(NC(=O)c1ccccc1SCc1ccccc1)C(C)C.
What is the InChIKey of 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide?
The InChIKey is ZMDKHHQXFJPNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-15(2)20(16(3)4)22-21(23)18-12-8-9-13-19(18)24-14-17-10-6-5-7-11-17/h5-13,15-16,20H,14H2,1-4H3,(H,22,23).
What are the key properties of 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide?
2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide has a molecular weight of 341.52 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide is sourced from PubChem (CID 19062812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).