N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide

C19H23NO4S — CID 27040363

IUPACN-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1cccc(OCCCNC(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C19H23NO4S/c1-15-6-3-9-18(12-15)24-11-5-10-20-19(21)17-8-4-7-16(13-17)14-25(2,22)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,20,21)
InChIKeyVXXBIODVHUNLKI-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.74
Rot. Bonds8

About N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide

N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 27040363) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID27040363
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC NameN-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1cccc(OCCCNC(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C19H23NO4S/c1-15-6-3-9-18(12-15)24-11-5-10-20-19(21)17-8-4-7-16(13-17)14-25(2,22)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,20,21)
InChIKeyVXXBIODVHUNLKI-UHFFFAOYSA-N
XLogP2.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.74
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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Related Compounds

N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27859309
3-methoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 24533352
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
4-(methoxysulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 55706676
4-[2-(methanesulfonamido)ethyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 27021904
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 134061332
N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide
CID 30299875
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397
4-(bromomethyl)-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 102851528
3-(dimethylsulfamoyl)-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552788
N-[3-(3-methylphenoxy)propyl]-4-pyrrol-1-ylbenzamide
CID 24533410

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide (CID 27040363) is N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide is Cc1cccc(OCCCNC(=O)c2cccc(CS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is VXXBIODVHUNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-15-6-3-9-18(12-15)24-11-5-10-20-19(21)17-8-4-7-16(13-17)14-25(2,22)23/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide?
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 361.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 27040363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).