N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline

C15H16BrNO3S — CID 43724648

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
SMILESCOc1ccc(Br)cc1CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H16BrNO3S/c1-20-14-8-7-12(16)9-11(14)10-17-13-5-3-4-6-15(13)21(2,18)19/h3-9,17H,10H2,1-2H3
InChIKeyDJAHUKFLKRALQK-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.47
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline

N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline (PubChem CID 43724648) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
PubChem CID43724648
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
SMILESCOc1ccc(Br)cc1CNc1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H16BrNO3S/c1-20-14-8-7-12(16)9-11(14)10-17-13-5-3-4-6-15(13)21(2,18)19/h3-9,17H,10H2,1-2H3
InChIKeyDJAHUKFLKRALQK-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-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethoxyaniline
CID 43088137
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43786959
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 78841896
N-[(5-bromo-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 43217439
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylsulfonylaniline
CID 122157309
2-[(5-bromo-2-methoxyphenyl)methylamino]-N-prop-2-enylbenzamide
CID 78826242
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121511
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline (CID 43724648) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline is COc1ccc(Br)cc1CNc1ccccc1S(C)(=O)=O.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline?
The InChIKey is DJAHUKFLKRALQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-20-14-8-7-12(16)9-11(14)10-17-13-5-3-4-6-15(13)21(2,18)19/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-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-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 43724648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).