N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide

C24H25NO3S — CID 28580089

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(CSc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H25NO3S/c1-17(20-13-14-22(27-2)23(15-20)28-3)25-24(26)19-11-9-18(10-12-19)16-29-21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyDISRFOYZJNKWJR-KRWDZBQOSA-N
MW407.54 g/mol
LogP5.49
Rot. Bonds8

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide (PubChem CID 28580089) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
PubChem CID28580089
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc(CSc3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H25NO3S/c1-17(20-13-14-22(27-2)23(15-20)28-3)25-24(26)19-11-9-18(10-12-19)16-29-21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,25,26)/t17-/m0/s1
InChIKeyDISRFOYZJNKWJR-KRWDZBQOSA-N
XLogP5.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 55595525
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
4-(phenylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 31446452
4-(aminomethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]benzamide
CID 119288200
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
N-(1-hydroxypropan-2-yl)-4-(phenylsulfanylmethyl)benzamide
CID 78856906
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92672000
N-(2-methoxy-5-methylphenyl)-4-(phenylsulfanylmethyl)benzamide
CID 28771995
3-(benzylsulfamoyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 28557712

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide (CID 28580089) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide is COc1ccc([C@H](C)NC(=O)c2ccc(CSc3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is DISRFOYZJNKWJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-17(20-13-14-22(27-2)23(15-20)28-3)25-24(26)19-11-9-18(10-12-19)16-29-21-7-5-4-6-8-21/h4-15,17H,16H2,1-3H3,(H,25,26)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 407.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 28580089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).