N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline

C15H16BrNO3S — CID 43426154

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
SMILESCOc1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C15H16BrNO3S/c1-20-15-8-3-11(9-14(15)16)10-17-12-4-6-13(7-5-12)21(2,18)19/h3-9,17H,10H2,1-2H3
InChIKeyYBXMPHROSWLIIE-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.47
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline

N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline (PubChem CID 43426154) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
PubChem CID43426154
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
SMILESCOc1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C15H16BrNO3S/c1-20-15-8-3-11(9-14(15)16)10-17-12-4-6-13(7-5-12)21(2,18)19/h3-9,17H,10H2,1-2H3
InChIKeyYBXMPHROSWLIIE-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
CID 63676679
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
CID 61004280
N-[(3-bromo-4-methoxyphenyl)methyl]-6-fluoropyridin-3-amine
CID 103825840
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
N-[(3-bromo-4-methoxyphenyl)methyl]-3-iodoaniline
CID 43229966
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
N-[(3-bromo-4-methoxyphenyl)methyl]-2-nitroaniline
CID 43785461
2-fluoro-4-[(4-methylsulfonylanilino)methyl]phenol
CID 107685275

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline (CID 43426154) is N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline is COc1ccc(CNc2ccc(S(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline?
The InChIKey is YBXMPHROSWLIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-20-15-8-3-11(9-14(15)16)10-17-12-4-6-13(7-5-12)21(2,18)19/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline?
N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline has a molecular weight of 370.27 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 43426154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).