N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide

C23H18FN5O2S — CID 168792253

IUPACN-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide
SMILES[H]N=[S@](=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1cncnc1
InChIInChI=1S/C23H18FN5O2S/c24-18-6-1-15(2-7-18)17-5-10-21(25)22(11-17)29-23(30)16-3-8-19(9-4-16)32(26,31)20-12-27-14-28-13-20/h1-14,26H,25H2,(H,29,30)/t32-/m0/s1
InChIKeyVXWNQTDEIWHPFM-YTTGMZPUSA-N
MW447.50 g/mol
LogP4.58
Rot. Bonds5

About N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide

N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide (PubChem CID 168792253) has the molecular formula C23H18FN5O2S and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide
PubChem CID168792253
Molecular FormulaC23H18FN5O2S
Molecular Weight447.50 g/mol
Exact Mass447.12
IUPAC NameN-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide
SMILES[H]N=[S@](=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1cncnc1
InChIInChI=1S/C23H18FN5O2S/c24-18-6-1-15(2-7-18)17-5-10-21(25)22(11-17)29-23(30)16-3-8-19(9-4-16)32(26,31)20-12-27-14-28-13-20/h1-14,26H,25H2,(H,29,30)/t32-/m0/s1
InChIKeyVXWNQTDEIWHPFM-YTTGMZPUSA-N
XLogP4.58
TPSA121.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide?
The IUPAC name of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide (CID 168792253) is N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide.
What is the SMILES notation for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide?
The canonical SMILES for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide is [H]N=[S@](=O)(c1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)ccc2N)cc1)c1cncnc1.
What is the InChIKey of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide?
The InChIKey is VXWNQTDEIWHPFM-YTTGMZPUSA-N. The full InChI is InChI=1S/C23H18FN5O2S/c24-18-6-1-15(2-7-18)17-5-10-21(25)22(11-17)29-23(30)16-3-8-19(9-4-16)32(26,31)20-12-27-14-28-13-20/h1-14,26H,25H2,(H,29,30)/t32-/m0/s1.
What are the key properties of N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide?
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide has a molecular weight of 447.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(4-fluorophenyl)phenyl]-4-(pyrimidin-5-ylsulfonimidoyl)benzamide is sourced from PubChem (CID 168792253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).