N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide

C20H18FN3O2S — CID 168792492

IUPACN-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
SMILES[H]N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3c([2H])c([2H])c(F)c([2H])c3[2H])ccc2N)cc1
InChIInChI=1S/C20H18FN3O2S/c1-27(23,26)17-9-4-14(5-10-17)20(25)24-19-12-15(6-11-18(19)22)13-2-7-16(21)8-3-13/h2-12,23H,22H2,1H3,(H,24,25)/i2D,3D,7D,8D
InChIKeyJPFMYSJUFUEHBI-FTGRQYFSSA-N
MW387.47 g/mol
LogP4.36
Rot. Bonds4

About N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide

N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide (PubChem CID 168792492) has the molecular formula C20H18FN3O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
PubChem CID168792492
Molecular FormulaC20H18FN3O2S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
SMILES[H]N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3c([2H])c([2H])c(F)c([2H])c3[2H])ccc2N)cc1
InChIInChI=1S/C20H18FN3O2S/c1-27(23,26)17-9-4-14(5-10-17)20(25)24-19-12-15(6-11-18(19)22)13-2-7-16(21)8-3-13/h2-12,23H,22H2,1H3,(H,24,25)/i2D,3D,7D,8D
InChIKeyJPFMYSJUFUEHBI-FTGRQYFSSA-N
XLogP4.36
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 167993671
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(cyclopropylsulfonimidoyl)benzamide
CID 168792549
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(N-ethyl-S-methylsulfonimidoyl)benzamide
CID 168792625
N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide
CID 168792319
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(6-cyano-3-pyridinyl)sulfonimidoyl]benzamide
CID 168792410
N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide
CID 168792222
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(5-ethynyl-3-pyridinyl)sulfonimidoyl]benzamide
CID 170184415
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(2-cyclopropylphenyl)sulfonimidoyl]benzamide
CID 170184405
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide
CID 168792521
N-[2-amino-5-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide
CID 59736664
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-ethylsulfanylbenzamide
CID 168913873
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(4-cyclopropyl-3-pyridinyl)sulfonimidoyl]benzamide
CID 168792115

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide?
The IUPAC name of N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide (CID 168792492) is N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide.
What is the SMILES notation for N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide?
The canonical SMILES for N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide is [H]N=S(C)(=O)c1ccc(C(=O)Nc2cc(-c3c([2H])c([2H])c(F)c([2H])c3[2H])ccc2N)cc1.
What is the InChIKey of N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide?
The InChIKey is JPFMYSJUFUEHBI-FTGRQYFSSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-27(23,26)17-9-4-14(5-10-17)20(25)24-19-12-15(6-11-18(19)22)13-2-7-16(21)8-3-13/h2-12,23H,22H2,1H3,(H,24,25)/i2D,3D,7D,8D.
What are the key properties of N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide?
N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide has a molecular weight of 387.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide is sourced from PubChem (CID 168792492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).