4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide

C25H22N4O3S — CID 71594070

IUPAC4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)cn2)cc1
InChIInChI=1S/C25H22N4O3S/c1-27-25(30)18-5-3-17(4-6-18)23-12-9-19(14-28-23)22-13-20(15-29-24(22)26)16-7-10-21(11-8-16)33(2,31)32/h3-15H,1-2H3,(H2,26,29)(H,27,30)
InChIKeyHZRIQVVEMSYGGT-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.82
Rot. Bonds5

About 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide

4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide (PubChem CID 71594070) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide
PubChem CID71594070
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)cn2)cc1
InChIInChI=1S/C25H22N4O3S/c1-27-25(30)18-5-3-17(4-6-18)23-12-9-19(14-28-23)22-13-20(15-29-24(22)26)16-7-10-21(11-8-16)33(2,31)32/h3-15H,1-2H3,(H2,26,29)(H,27,30)
InChIKeyHZRIQVVEMSYGGT-UHFFFAOYSA-N
XLogP3.82
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 10115569
CID 10115569
CID 134817249
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CID 53311138
CID 53311138
CID 53311392
CID 53311392
CID 10301843
CID 10301843
CID 53311215
CID 53311215
CID 53311650
CID 53311650
CID 124173408
CID 124173408
CID 118045838
CID 118045838
CID 118046165
CID 118046165
CID 118046360
CID 118046360
CID 118046362
CID 118046362

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide?
The IUPAC name of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide (CID 71594070) is 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(-c3cc(-c4ccc(S(C)(=O)=O)cc4)cnc3N)cn2)cc1.
What is the InChIKey of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide?
The InChIKey is HZRIQVVEMSYGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-27-25(30)18-5-3-17(4-6-18)23-12-9-19(14-28-23)22-13-20(15-29-24(22)26)16-7-10-21(11-8-16)33(2,31)32/h3-15H,1-2H3,(H2,26,29)(H,27,30).
What are the key properties of 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide?
4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide has a molecular weight of 458.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-2-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 71594070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).