N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide

C21H29NO4S — CID 118398659

IUPACN-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
SMILESCCOCc1cccc(-c2c(C)cc(OCCCNS(C)(=O)=O)cc2C)c1
InChIInChI=1S/C21H29NO4S/c1-5-25-15-18-8-6-9-19(14-18)21-16(2)12-20(13-17(21)3)26-11-7-10-22-27(4,23)24/h6,8-9,12-14,22H,5,7,10-11,15H2,1-4H3
InChIKeyPOLBXZAJCFESQH-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.83
Rot. Bonds10

About N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide

N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide (PubChem CID 118398659) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
PubChem CID118398659
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC NameN-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
SMILESCCOCc1cccc(-c2c(C)cc(OCCCNS(C)(=O)=O)cc2C)c1
InChIInChI=1S/C21H29NO4S/c1-5-25-15-18-8-6-9-19(14-18)21-16(2)12-20(13-17(21)3)26-11-7-10-22-27(4,23)24/h6,8-9,12-14,22H,5,7,10-11,15H2,1-4H3
InChIKeyPOLBXZAJCFESQH-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.83
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

2-[6-[[3-[4-[2-(methanesulfonamido)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86269244
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-5-fluoro-1-benzofuran
CID 141318546
5-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-2,3-dihydro-1,2-thiazole
CID 140674519
N-[3-[4-[1-(3-ethylphenyl)propan-2-yl]phenoxy]propyl]methanesulfonamide
CID 90809922
[2-[3-(hydroxymethyl)phenyl]-3-methyl-5-(3-methylsulfonylpropoxy)phenyl]methyl acetate
CID 59342573
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
methyl 2-[(3S)-6-[[3-[4-[2-(3-chloropropylsulfonylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472801
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
sodium N-[3-[4-[3-[[4-[(3,5-dioxo-1-oxa-2-aza-4-azanidacyclopent-2-yl)methyl]phenoxy]methyl]-2-methylphenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide
CID 59544566
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
CID 23157621

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide (CID 118398659) is N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide is CCOCc1cccc(-c2c(C)cc(OCCCNS(C)(=O)=O)cc2C)c1.
What is the InChIKey of N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
The InChIKey is POLBXZAJCFESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-5-25-15-18-8-6-9-19(14-18)21-16(2)12-20(13-17(21)3)26-11-7-10-22-27(4,23)24/h6,8-9,12-14,22H,5,7,10-11,15H2,1-4H3.
What are the key properties of N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide?
N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide has a molecular weight of 391.53 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(ethoxymethyl)phenyl]-3,5-dimethylphenoxy]propyl]methanesulfonamide is sourced from PubChem (CID 118398659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).