[3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine

C28H22F5IN2O4S — CID 163750864

IUPAC[3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(CN)ccc4C(F)(F)I)cc3)cc2)c1
InChIInChI=1S/C28H22F5IN2O4S/c29-27(30,31)23-11-1-17(15-35)13-25(23)39-19-3-7-21(8-4-19)41(37,38)22-9-5-20(6-10-22)40-26-14-18(16-36)2-12-24(26)28(32,33)34/h1-14H,15-16,35-36H2
InChIKeyLPWHWBLGHRWPKH-UHFFFAOYSA-N
MW704.46 g/mol
LogP7.52
Rot. Bonds9

About [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine

[3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine (PubChem CID 163750864) has the molecular formula C28H22F5IN2O4S and a molecular weight of 704.46 g/mol. Its IUPAC name is [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine
PubChem CID163750864
Molecular FormulaC28H22F5IN2O4S
Molecular Weight704.46 g/mol
Exact Mass704.03
IUPAC Name[3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine
SMILESNCc1ccc(C(F)(F)F)c(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(CN)ccc4C(F)(F)I)cc3)cc2)c1
InChIInChI=1S/C28H22F5IN2O4S/c29-27(30,31)23-11-1-17(15-35)13-25(23)39-19-3-7-21(8-4-19)41(37,38)22-9-5-20(6-10-22)40-26-14-18(16-36)2-12-24(26)28(32,33)34/h1-14H,15-16,35-36H2
InChIKeyLPWHWBLGHRWPKH-UHFFFAOYSA-N
XLogP7.52
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.46
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine (CID 163750864) is [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine is NCc1ccc(C(F)(F)F)c(Oc2ccc(S(=O)(=O)c3ccc(Oc4cc(CN)ccc4C(F)(F)I)cc3)cc2)c1.
What is the InChIKey of [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is LPWHWBLGHRWPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5IN2O4S/c29-27(30,31)23-11-1-17(15-35)13-25(23)39-19-3-7-21(8-4-19)41(37,38)22-9-5-20(6-10-22)40-26-14-18(16-36)2-12-24(26)28(32,33)34/h1-14H,15-16,35-36H2.
What are the key properties of [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine?
[3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 704.46 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[5-(aminomethyl)-2-[difluoro(iodo)methyl]phenoxy]phenyl]sulfonylphenoxy]-4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 163750864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).