N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline

C16H19NO3S — CID 61004280

IUPACN-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
SMILESCOCc1cccc(CNc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H19NO3S/c1-20-12-14-5-3-4-13(10-14)11-17-15-6-8-16(9-7-15)21(2,18)19/h3-10,17H,11-12H2,1-2H3
InChIKeyVDGMUPZTWZVJMU-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.85
Rot. Bonds6

About N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline

N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline (PubChem CID 61004280) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
PubChem CID61004280
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameN-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
SMILESCOCc1cccc(CNc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H19NO3S/c1-20-12-14-5-3-4-13(10-14)11-17-15-6-8-16(9-7-15)21(2,18)19/h3-10,17H,11-12H2,1-2H3
InChIKeyVDGMUPZTWZVJMU-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
CID 43426154
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
N-benzyl-3-(methoxymethyl)aniline
CID 43672166
3-[(4-ethylsulfonylanilino)methyl]phenol
CID 43689674
N-[[3-(aminomethyl)phenyl]methyl]-4-ethylsulfonylaniline
CID 60871436
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
2-fluoro-4-[(4-methylsulfonylanilino)methyl]phenol
CID 107685275
4-[(3-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43682539
N-(furan-2-ylmethyl)-4-methylsulfonylaniline
CID 3511468
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
3-(methoxymethyl)-N-(naphthalen-2-ylmethyl)aniline
CID 43672062
2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
CID 63676679

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline (CID 61004280) is N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline is COCc1cccc(CNc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline?
The InChIKey is VDGMUPZTWZVJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-20-12-14-5-3-4-13(10-14)11-17-15-6-8-16(9-7-15)21(2,18)19/h3-10,17H,11-12H2,1-2H3.
What are the key properties of N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline?
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline has a molecular weight of 305.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 61004280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).