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

C22H18FN3O2S2 — CID 168792319

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide
SMILES[H]N=S(C)(=O)c1ccc2sc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2c1
InChIInChI=1S/C22H18FN3O2S2/c1-30(25,28)17-7-9-20-15(10-17)12-21(29-20)22(27)26-19-11-14(4-8-18(19)24)13-2-5-16(23)6-3-13/h2-12,25H,24H2,1H3,(H,26,27)
InChIKeyFBNSYSAZJJVUKS-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.58
Rot. Bonds4

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

N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide (PubChem CID 168792319) 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]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide
PubChem CID168792319
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide
SMILES[H]N=S(C)(=O)c1ccc2sc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2c1
InChIInChI=1S/C22H18FN3O2S2/c1-30(25,28)17-7-9-20-15(10-17)12-21(29-20)22(27)26-19-11-14(4-8-18(19)24)13-2-5-16(23)6-3-13/h2-12,25H,24H2,1H3,(H,26,27)
InChIKeyFBNSYSAZJJVUKS-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]-2-(methylsulfonimidoyl)-1-benzothiophene-6-carboxamide
CID 168792222
N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-1-benzothiophene-2-carboxamide
CID 168792528
N-[2-amino-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide
CID 168792492
N-(2-amino-5-fluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81105328
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-[(4-fluorophenyl)sulfonylamino]phenyl]-1-benzothiophene-2-carboxamide
CID 55911688
N-(2-amino-5-fluorophenyl)-5-methylthiophene-2-carboxamide
CID 55169355
N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide
CID 168792406
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[(6-cyano-3-pyridinyl)sulfonimidoyl]benzamide
CID 168792410
N-(2,4-difluorophenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810288

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide (CID 168792319) is N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide is [H]N=S(C)(=O)c1ccc2sc(C(=O)Nc3cc(-c4ccc(F)cc4)ccc3N)cc2c1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide?
The InChIKey is FBNSYSAZJJVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-30(25,28)17-7-9-20-15(10-17)12-21(29-20)22(27)26-19-11-14(4-8-18(19)24)13-2-5-16(23)6-3-13/h2-12,25H,24H2,1H3,(H,26,27).
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-5-(methylsulfonimidoyl)-1-benzothiophene-2-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]-5-(methylsulfonimidoyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168792319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).