N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide

C17H25NO3S — CID 2987351

IUPACN-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCCSC1CCCCC1
InChIInChI=1S/C17H25NO3S/c1-20-14-9-6-10-15(21-2)16(14)17(19)18-11-12-22-13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11-12H2,1-2H3,(H,18,19)
InChIKeyRKWPZWJHAVDHQN-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.50
Rot. Bonds7

About N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide

N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide (PubChem CID 2987351) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide
PubChem CID2987351
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC NameN-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NCCSC1CCCCC1
InChIInChI=1S/C17H25NO3S/c1-20-14-9-6-10-15(21-2)16(14)17(19)18-11-12-22-13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11-12H2,1-2H3,(H,18,19)
InChIKeyRKWPZWJHAVDHQN-UHFFFAOYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide (CID 2987351) is N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NCCSC1CCCCC1.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide?
The InChIKey is RKWPZWJHAVDHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-20-14-9-6-10-15(21-2)16(14)17(19)18-11-12-22-13-7-4-3-5-8-13/h6,9-10,13H,3-5,7-8,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide?
N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide has a molecular weight of 323.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-2,6-dimethoxybenzamide is sourced from PubChem (CID 2987351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).