N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide

C22H18FN3O2S2 — CID 168792222

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide
SMILES[H]N=S(C)(=O)c1cc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2s1
InChIInChI=1S/C22H18FN3O2S2/c1-30(25,28)21-12-15-2-3-16(11-20(15)29-21)22(27)26-19-10-14(6-9-18(19)24)13-4-7-17(23)8-5-13/h2-12,25H,24H2,1H3,(H,26,27)
InChIKeyYMQSSKCBIGZZKB-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.58
Rot. Bonds4

About N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide (PubChem CID 168792222) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide
PubChem CID168792222
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide
SMILES[H]N=S(C)(=O)c1cc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2s1
InChIInChI=1S/C22H18FN3O2S2/c1-30(25,28)21-12-15-2-3-16(11-20(15)29-21)22(27)26-19-10-14(6-9-18(19)24)13-4-7-17(23)8-5-13/h2-12,25H,24H2,1H3,(H,26,27)
InChIKeyYMQSSKCBIGZZKB-UHFFFAOYSA-N
XLogP5.58
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide
CID 168792319
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(cyclopropylsulfonimidoyl)benzamide
CID 168792549
N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 168792492
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(N-ethyl-S-methylsulfonimidoyl)benzamide
CID 168792625
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-ethylsulfanylbenzamide
CID 168913873
N-[2-amino-5-(4-fluorophenyl)phenyl]-6-(1H-imidazol-5-ylsulfonimidoyl)pyridine-3-carboxamide
CID 168792781
N-(2-amino-5-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105328
N-[2-amino-5-(4-fluorophenyl)phenyl]-6-methylsulfanylpyridine-3-carboxamide
CID 168913880
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(6-cyano-3-pyridinyl)sulfonimidoyl]benzamide
CID 168792410
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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide (CID 168792222) is N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide is [H]N=S(C)(=O)c1cc2ccc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2s1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide?
The InChIKey is YMQSSKCBIGZZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-30(25,28)21-12-15-2-3-16(11-20(15)29-21)22(27)26-19-10-14(6-9-18(19)24)13-4-7-17(23)8-5-13/h2-12,25H,24H2,1H3,(H,26,27).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 168792222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).