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

C21H21N3O4S — CID 53311650

IUPAC3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(=O)NCCO)c3)c2)cc1
InChIInChI=1S/C21H21N3O4S/c1-29(27,28)18-7-5-14(6-8-18)17-12-19(20(22)24-13-17)15-3-2-4-16(11-15)21(26)23-9-10-25/h2-8,11-13,25H,9-10H2,1H3,(H2,22,24)(H,23,26)
InChIKeyWRIPFZJMZVZFEJ-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.12
Rot. Bonds6

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

3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 53311650) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide
PubChem CID53311650
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(=O)NCCO)c3)c2)cc1
InChIInChI=1S/C21H21N3O4S/c1-29(27,28)18-7-5-14(6-8-18)17-12-19(20(22)24-13-17)15-3-2-4-16(11-15)21(26)23-9-10-25/h2-8,11-13,25H,9-10H2,1H3,(H2,22,24)(H,23,26)
InChIKeyWRIPFZJMZVZFEJ-UHFFFAOYSA-N
XLogP2.12
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide (CID 53311650) is 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(=O)NCCO)c3)c2)cc1.
What is the InChIKey of 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is WRIPFZJMZVZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-29(27,28)18-7-5-14(6-8-18)17-12-19(20(22)24-13-17)15-3-2-4-16(11-15)21(26)23-9-10-25/h2-8,11-13,25H,9-10H2,1H3,(H2,22,24)(H,23,26).
What are the key properties of 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide?
3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 411.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 53311650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).