N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide

C25H27NO4S — CID 17354185

IUPACN-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(SCc2ccccc2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H27NO4S/c1-28-21-14-20(15-22(29-2)24(21)30-3)25(27)26-16-23(19-12-8-5-9-13-19)31-17-18-10-6-4-7-11-18/h4-15,23H,16-17H2,1-3H3,(H,26,27)
InChIKeyBOKUJBNYGKNEGN-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.12
Rot. Bonds10

About N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide

N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide (PubChem CID 17354185) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide
PubChem CID17354185
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC NameN-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(SCc2ccccc2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H27NO4S/c1-28-21-14-20(15-22(29-2)24(21)30-3)25(27)26-16-23(19-12-8-5-9-13-19)31-17-18-10-6-4-7-11-18/h4-15,23H,16-17H2,1-3H3,(H,26,27)
InChIKeyBOKUJBNYGKNEGN-UHFFFAOYSA-N
XLogP5.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(diethylamino)-2-phenylethyl]-3,4,5-trimethoxybenzamide
CID 16549388
3-chloro-4,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 9301624
3,4,5-trimethoxy-N-(3-phenylbutyl)benzamide
CID 110357561
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
4-(2-amino-2-oxoethoxy)-N-(2-amino-2-phenylethyl)-3,5-dimethoxybenzamide
CID 119527473
4-(phenylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 31446452
3-acetamido-N-(2-amino-2-phenylethyl)-4,5-dimethoxybenzamide;hydrochloride
CID 119527646
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
3,4,5-trimethoxy-N-[2-(methylamino)propyl]benzamide
CID 103512763
3,5-dimethoxy-4-phenylmethoxybenzoic acid;N-[2-(dimethylamino)-2-phenylethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide;N,N-dimethyl-1-phenylethane-1,2-diamine;dihydrochloride
CID 159371149
[(1S)-1-(3-methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796033

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide (CID 17354185) is N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(SCc2ccccc2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide?
The InChIKey is BOKUJBNYGKNEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-28-21-14-20(15-22(29-2)24(21)30-3)25(27)26-16-23(19-12-8-5-9-13-19)31-17-18-10-6-4-7-11-18/h4-15,23H,16-17H2,1-3H3,(H,26,27).
What are the key properties of N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide?
N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide has a molecular weight of 437.56 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-2-phenylethyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17354185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).