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

C23H24ClFN2O2S2 — CID 18512264

IUPACN-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCSc1ccc(CN(Cc2ccc(Cl)cc2F)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C23H24ClFN2O2S2/c1-16-22(26-31(3,28)29)5-4-6-23(16)27(14-17-7-11-20(30-2)12-8-17)15-18-9-10-19(24)13-21(18)25/h4-13,26H,14-15H2,1-3H3
InChIKeyVXADKAHLLWWHAN-UHFFFAOYSA-N
MW479.04 g/mol
LogP6.09
Rot. Bonds8

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

N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512264) has the molecular formula C23H24ClFN2O2S2 and a molecular weight of 479.04 g/mol. Its IUPAC name is N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512264
Molecular FormulaC23H24ClFN2O2S2
Molecular Weight479.04 g/mol
Exact Mass478.10
IUPAC NameN-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCSc1ccc(CN(Cc2ccc(Cl)cc2F)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C23H24ClFN2O2S2/c1-16-22(26-31(3,28)29)5-4-6-23(16)27(14-17-7-11-20(30-2)12-8-17)15-18-9-10-19(24)13-21(18)25/h4-13,26H,14-15H2,1-3H3
InChIKeyVXADKAHLLWWHAN-UHFFFAOYSA-N
XLogP6.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512264) is N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is CSc1ccc(CN(Cc2ccc(Cl)cc2F)c2cccc(NS(C)(=O)=O)c2C)cc1.
What is the InChIKey of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is VXADKAHLLWWHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2S2/c1-16-22(26-31(3,28)29)5-4-6-23(16)27(14-17-7-11-20(30-2)12-8-17)15-18-9-10-19(24)13-21(18)25/h4-13,26H,14-15H2,1-3H3.
What are the key properties of N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 479.04 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloro-2-fluorophenyl)methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).