N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C22H25F5N2O7S — CID 11168921

IUPACN-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESC=CCC(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)c1ccc(OC(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24F2N2O5S.C2HF3O2/c1-3-4-16(13-5-8-15(9-6-13)29-20(21)22)23-12-19(26)14-7-10-18(25)17(11-14)24-30(2,27)28;3-2(4,5)1(6)7/h3,5-11,16,19-20,23-26H,1,4,12H2,2H3;(H,6,7)/t16?,19-;/m0./s1
InChIKeyKAQSZQOOZJSWCU-BKEIEZAHSA-N
MW556.51 g/mol
LogP3.94
Rot. Bonds11

About N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 11168921) has the molecular formula C22H25F5N2O7S and a molecular weight of 556.51 g/mol. Its IUPAC name is N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID11168921
Molecular FormulaC22H25F5N2O7S
Molecular Weight556.51 g/mol
Exact Mass556.13
IUPAC NameN-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESC=CCC(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)c1ccc(OC(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24F2N2O5S.C2HF3O2/c1-3-4-16(13-5-8-15(9-6-13)29-20(21)22)23-12-19(26)14-7-10-18(25)17(11-14)24-30(2,27)28;3-2(4,5)1(6)7/h3,5-11,16,19-20,23-26H,1,4,12H2,2H3;(H,6,7)/t16?,19-;/m0./s1
InChIKeyKAQSZQOOZJSWCU-BKEIEZAHSA-N
XLogP3.94
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 11168921) is N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid is C=CCC(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)c1ccc(OC(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KAQSZQOOZJSWCU-BKEIEZAHSA-N. The full InChI is InChI=1S/C20H24F2N2O5S.C2HF3O2/c1-3-4-16(13-5-8-15(9-6-13)29-20(21)22)23-12-19(26)14-7-10-18(25)17(11-14)24-30(2,27)28;3-2(4,5)1(6)7/h3,5-11,16,19-20,23-26H,1,4,12H2,2H3;(H,6,7)/t16?,19-;/m0./s1.
What are the key properties of N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?
N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.51 g/mol, XLogP of 3.94, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[1-[4-(difluoromethoxy)phenyl]but-3-enylamino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11168921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).