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

C22H21ClF2N2O2S — CID 18511922

IUPACN-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1F)Cc1ccc(Cl)cc1F
InChIInChI=1S/C22H21ClF2N2O2S/c1-15-21(26-30(2,28)29)8-5-9-22(15)27(13-16-6-3-4-7-19(16)24)14-17-10-11-18(23)12-20(17)25/h3-12,26H,13-14H2,1-2H3
InChIKeyHRDUPKLRCYRDSG-UHFFFAOYSA-N
MW450.94 g/mol
LogP5.50
Rot. Bonds7

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

N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18511922) has the molecular formula C22H21ClF2N2O2S and a molecular weight of 450.94 g/mol. Its IUPAC name is N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18511922
Molecular FormulaC22H21ClF2N2O2S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC NameN-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1F)Cc1ccc(Cl)cc1F
InChIInChI=1S/C22H21ClF2N2O2S/c1-15-21(26-30(2,28)29)8-5-9-22(15)27(13-16-6-3-4-7-19(16)24)14-17-10-11-18(23)12-20(17)25/h3-12,26H,13-14H2,1-2H3
InChIKeyHRDUPKLRCYRDSG-UHFFFAOYSA-N
XLogP5.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18511922) is N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1F)Cc1ccc(Cl)cc1F.
What is the InChIKey of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is HRDUPKLRCYRDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O2S/c1-15-21(26-30(2,28)29)8-5-9-22(15)27(13-16-6-3-4-7-19(16)24)14-17-10-11-18(23)12-20(17)25/h3-12,26H,13-14H2,1-2H3.
What are the key properties of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 450.94 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloro-2-fluorophenyl)methyl-[(2-fluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18511922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).