N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline

C15H16BrNO4S2 — CID 133292918

IUPACN-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCc2ccc(Br)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H16BrNO4S2/c1-22(18,19)13-7-8-14(15(9-13)23(2,20)21)17-10-11-3-5-12(16)6-4-11/h3-9,17H,10H2,1-2H3
InChIKeyQGPWMOXTGAWCGS-UHFFFAOYSA-N
MW418.33 g/mol
LogP2.87
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline

N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 133292918) has the molecular formula C15H16BrNO4S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID133292918
Molecular FormulaC15H16BrNO4S2
Molecular Weight418.33 g/mol
Exact Mass416.97
IUPAC NameN-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCc2ccc(Br)cc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H16BrNO4S2/c1-22(18,19)13-7-8-14(15(9-13)23(2,20)21)17-10-11-3-5-12(16)6-4-11/h3-9,17H,10H2,1-2H3
InChIKeyQGPWMOXTGAWCGS-UHFFFAOYSA-N
XLogP2.87
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 60519715
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(3-bromophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 43234751
N-[[1-(chloromethyl)cyclopropyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 115455744
3-bromo-N-[(4-methylsulfonylphenyl)methyl]pyridin-4-amine
CID 104776984

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline (CID 133292918) is N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline is CS(=O)(=O)c1ccc(NCc2ccc(Br)cc2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is QGPWMOXTGAWCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S2/c1-22(18,19)13-7-8-14(15(9-13)23(2,20)21)17-10-11-3-5-12(16)6-4-11/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 418.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 133292918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).