N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide

C18H21NO4S — CID 27859309

IUPACN-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1cccc(OCCNC(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C18H21NO4S/c1-14-5-3-8-17(11-14)23-10-9-19-18(20)16-7-4-6-15(12-16)13-24(2,21)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,20)
InChIKeyXISSLUDLUNIWBO-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.35
Rot. Bonds7

About N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide

N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 27859309) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
PubChem CID27859309
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide
SMILESCc1cccc(OCCNC(=O)c2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C18H21NO4S/c1-14-5-3-8-17(11-14)23-10-9-19-18(20)16-7-4-6-15(12-16)13-24(2,21)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,20)
InChIKeyXISSLUDLUNIWBO-UHFFFAOYSA-N
XLogP2.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.35
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-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
4-[2-(methanesulfonamido)ethyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 27021904
3-methoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 24533352
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
4-(bromomethyl)-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 102851528
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 134061332
6-amino-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 62072454
3-chloro-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 18115620
2-(3-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 62499528
6-methyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 18148810
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide (CID 27859309) is N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide is Cc1cccc(OCCNC(=O)c2cccc(CS(C)(=O)=O)c2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is XISSLUDLUNIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-14-5-3-8-17(11-14)23-10-9-19-18(20)16-7-4-6-15(12-16)13-24(2,21)22/h3-8,11-12H,9-10,13H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide?
N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 347.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 27859309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).