N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide

C18H21NO3S — CID 30299875

IUPACN-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide
SMILESCc1cccc(OCCCNC(=O)c2ccc([S@@](C)=O)cc2)c1
InChIInChI=1S/C18H21NO3S/c1-14-5-3-6-16(13-14)22-12-4-11-19-18(20)15-7-9-17(10-8-15)23(2)21/h3,5-10,13H,4,11-12H2,1-2H3,(H,19,20)/t23-/m1/s1
InChIKeyNXJRHXMKMLYRJW-HSZRJFAPSA-N
MW331.44 g/mol
LogP2.93
Rot. Bonds7

About N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide

N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide (PubChem CID 30299875) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide
PubChem CID30299875
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide
SMILESCc1cccc(OCCCNC(=O)c2ccc([S@@](C)=O)cc2)c1
InChIInChI=1S/C18H21NO3S/c1-14-5-3-6-16(13-14)22-12-4-11-19-18(20)15-7-9-17(10-8-15)23(2)21/h3,5-10,13H,4,11-12H2,1-2H3,(H,19,20)/t23-/m1/s1
InChIKeyNXJRHXMKMLYRJW-HSZRJFAPSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methylphenoxy)propyl]-4-pyrrol-1-ylbenzamide
CID 24533410
3-methoxy-N-[3-(3-methylphenoxy)propyl]benzamide
CID 24533352
4-(bromomethyl)-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 102851528
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
4-(methoxysulfamoyl)-N-[3-(3-methylphenoxy)propyl]benzamide
CID 55706676
6-methyl-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 18148810
3,5-dimethyl-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552780
N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 24552786
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
3-chloro-4-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 18115620
6-amino-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide
CID 62072454
N-[3-(3-methylphenoxy)propyl]-3-(methylsulfonylmethyl)benzamide
CID 27040363

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide?
The IUPAC name of N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide (CID 30299875) is N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide.
What is the SMILES notation for N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide?
The canonical SMILES for N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide is Cc1cccc(OCCCNC(=O)c2ccc([S@@](C)=O)cc2)c1.
What is the InChIKey of N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide?
The InChIKey is NXJRHXMKMLYRJW-HSZRJFAPSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-5-3-6-16(13-14)22-12-4-11-19-18(20)15-7-9-17(10-8-15)23(2)21/h3,5-10,13H,4,11-12H2,1-2H3,(H,19,20)/t23-/m1/s1.
What are the key properties of N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide?
N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide has a molecular weight of 331.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylphenoxy)propyl]-4-[(R)-methylsulfinyl]benzamide is sourced from PubChem (CID 30299875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).