N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide

C16H17NO3S — CID 107023018

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
SMILESCOc1ccc(CNC(=O)c2ccc(S)cc2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-19-14-8-3-11(9-15(14)20-2)10-17-16(18)12-4-6-13(21)7-5-12/h3-9,21H,10H2,1-2H3,(H,17,18)
InChIKeyQCOVZKLZLBYGKA-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.92
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide

N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide (PubChem CID 107023018) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
PubChem CID107023018
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
SMILESCOc1ccc(CNC(=O)c2ccc(S)cc2)cc1OC
InChIInChI=1S/C16H17NO3S/c1-19-14-8-3-11(9-15(14)20-2)10-17-16(18)12-4-6-13(21)7-5-12/h3-9,21H,10H2,1-2H3,(H,17,18)
InChIKeyQCOVZKLZLBYGKA-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248
4-(2-amino-2-oxoethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxybenzamide
CID 9082611
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[(3,4-dimethoxyphenyl)methyl]-4-(phenoxymethyl)benzamide
CID 112789277
N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762676
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
CID 115169922
N-[[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55753151
N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxybenzamide
CID 43397926
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
methyl 4-[(3-methoxy-4-propoxyphenyl)methylcarbamoyl]benzoate
CID 46409549

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide (CID 107023018) is N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide is COc1ccc(CNC(=O)c2ccc(S)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide?
The InChIKey is QCOVZKLZLBYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-14-8-3-11(9-15(14)20-2)10-17-16(18)12-4-6-13(21)7-5-12/h3-9,21H,10H2,1-2H3,(H,17,18).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide has a molecular weight of 303.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide is sourced from PubChem (CID 107023018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).