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

C27H30F2N2O3S — CID 18512167

IUPACN-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(OCCC2CC2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C27H30F2N2O3S/c1-19-26(30-35(2,32)33)4-3-5-27(19)31(18-22-10-11-23(28)16-25(22)29)17-21-8-12-24(13-9-21)34-15-14-20-6-7-20/h3-5,8-13,16,20,30H,6-7,14-15,17-18H2,1-2H3
InChIKeyCFBGFYGTDOJMNF-UHFFFAOYSA-N
MW500.61 g/mol
LogP6.03
Rot. Bonds11

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

N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512167) has the molecular formula C27H30F2N2O3S and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512167
Molecular FormulaC27H30F2N2O3S
Molecular Weight500.61 g/mol
Exact Mass500.19
IUPAC NameN-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(OCCC2CC2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C27H30F2N2O3S/c1-19-26(30-35(2,32)33)4-3-5-27(19)31(18-22-10-11-23(28)16-25(22)29)17-21-8-12-24(13-9-21)34-15-14-20-6-7-20/h3-5,8-13,16,20,30H,6-7,14-15,17-18H2,1-2H3
InChIKeyCFBGFYGTDOJMNF-UHFFFAOYSA-N
XLogP6.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512167) is N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(OCCC2CC2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is CFBGFYGTDOJMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O3S/c1-19-26(30-35(2,32)33)4-3-5-27(19)31(18-22-10-11-23(28)16-25(22)29)17-21-8-12-24(13-9-21)34-15-14-20-6-7-20/h3-5,8-13,16,20,30H,6-7,14-15,17-18H2,1-2H3.
What are the key properties of N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 500.61 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-cyclopropylethoxy)phenyl]methyl-[(2,4-difluorophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).