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

C22H23FN2O2S — CID 18512022

IUPACN-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c1-17-21(24-28(2,26)27)9-6-10-22(17)25(15-18-7-4-3-5-8-18)16-19-11-13-20(23)14-12-19/h3-14,24H,15-16H2,1-2H3
InChIKeyMCBLVXIQNPHAMG-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.71
Rot. Bonds7

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

N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512022) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512022
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC NameN-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C22H23FN2O2S/c1-17-21(24-28(2,26)27)9-6-10-22(17)25(15-18-7-4-3-5-8-18)16-19-11-13-20(23)14-12-19/h3-14,24H,15-16H2,1-2H3
InChIKeyMCBLVXIQNPHAMG-UHFFFAOYSA-N
XLogP4.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{3-[Benzyl-(4-trifluoromethyl-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18511908
N-{3-[Benzyl-(2-bromo-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18511945
N-{3-[benzyl(2-fluorobenzyl)amino]-2-methylphenyl}methanesulfonamide
CID 18511977
N-{3-[Benzyl-(2-methyl-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18511994
N-{3-[Benzyl-(4-methyl-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512002
N-[3-(dibenzylamino)-2-methylphenyl]-2-propanesulfonamide
CID 18512032
N-{3-[Benzyl-(4-chloro-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512058
N-{3-[Benzyl-(2-chloro-benzyl)-amino]-2-methyl-phenyl}-methanesulfonamide
CID 18512087
N-[3-(dibenzylamino)-2-methylphenyl]ethanesulfonamide
CID 18512117
N-[3-(dibenzylamino)-2-ethylphenyl]methanesulfonamide
CID 18512161
N-(3-Dibenzylamino-2-methyl-phenyl)-methanesulfonamide
CID 18512166
N-{3-[benzyl(2,4-difluorobenzyl)amino]-2-methylphenyl}methanesulfonamide
CID 18512170

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512022) is N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is MCBLVXIQNPHAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-17-21(24-28(2,26)27)9-6-10-22(17)25(15-18-7-4-3-5-8-18)16-19-11-13-20(23)14-12-19/h3-14,24H,15-16H2,1-2H3.
What are the key properties of N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 398.50 g/mol, XLogP of 4.71, 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-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).