N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

C22H22BrFN2O2S — CID 18512050

IUPACN-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Br)cc1F
InChIInChI=1S/C22H22BrFN2O2S/c1-16-21(25-29(2,27)28)9-6-10-22(16)26(14-17-7-4-3-5-8-17)15-18-11-12-19(23)13-20(18)24/h3-13,25H,14-15H2,1-2H3
InChIKeyKXLAMCKGGFEEKD-UHFFFAOYSA-N
MW477.40 g/mol
LogP5.47
Rot. Bonds7

About N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512050) has the molecular formula C22H22BrFN2O2S and a molecular weight of 477.40 g/mol. Its IUPAC name is N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512050
Molecular FormulaC22H22BrFN2O2S
Molecular Weight477.40 g/mol
Exact Mass476.06
IUPAC NameN-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Br)cc1F
InChIInChI=1S/C22H22BrFN2O2S/c1-16-21(25-29(2,27)28)9-6-10-22(16)26(14-17-7-4-3-5-8-17)15-18-11-12-19(23)13-20(18)24/h3-13,25H,14-15H2,1-2H3
InChIKeyKXLAMCKGGFEEKD-UHFFFAOYSA-N
XLogP5.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
N-[3-[benzyl-[[4-(3-bromoprop-2-enoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 91148067
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
CID 68857961
2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid
CID 18511978
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 10281523
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 68859400
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512050) is N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Br)cc1F.
What is the InChIKey of N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is KXLAMCKGGFEEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2S/c1-16-21(25-29(2,27)28)9-6-10-22(16)26(14-17-7-4-3-5-8-17)15-18-11-12-19(23)13-20(18)24/h3-13,25H,14-15H2,1-2H3.
What are the key properties of N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 477.40 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[(4-bromo-2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).