N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

C28H26F2N2O3S — CID 18512224

IUPACN-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C28H26F2N2O3S/c1-20-27(31-36(2,33)34)9-6-10-28(20)32(19-22-13-14-23(29)17-26(22)30)18-21-11-15-25(16-12-21)35-24-7-4-3-5-8-24/h3-17,31H,18-19H2,1-2H3
InChIKeyJFMRDJSHFJJWFS-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.64
Rot. Bonds9

About N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512224) has the molecular formula C28H26F2N2O3S and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512224
Molecular FormulaC28H26F2N2O3S
Molecular Weight508.59 g/mol
Exact Mass508.16
IUPAC NameN-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C28H26F2N2O3S/c1-20-27(31-36(2,33)34)9-6-10-28(20)32(19-22-13-14-23(29)17-26(22)30)18-21-11-15-25(16-12-21)35-24-7-4-3-5-8-24/h3-17,31H,18-19H2,1-2H3
InChIKeyJFMRDJSHFJJWFS-UHFFFAOYSA-N
XLogP6.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512224) is N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is JFMRDJSHFJJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O3S/c1-20-27(31-36(2,33)34)9-6-10-28(20)32(19-22-13-14-23(29)17-26(22)30)18-21-11-15-25(16-12-21)35-24-7-4-3-5-8-24/h3-17,31H,18-19H2,1-2H3.
What are the key properties of N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 508.59 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-difluorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).