N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide

C24H25ClN4O4S — CID 166635007

IUPACN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2Cl)nc1
InChIInChI=1S/C24H25ClN4O4S/c1-16(30)27-13-12-26-14-17-6-11-22(28-15-17)29-24(31)21-5-3-4-20(23(21)25)18-7-9-19(10-8-18)34(2,32)33/h3-11,15,26H,12-14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyDJQPUQJGHPNZMA-UHFFFAOYSA-N
MW501.01 g/mol
LogP3.28
Rot. Bonds9

About N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide

N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide (PubChem CID 166635007) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide
PubChem CID166635007
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC NameN-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide
SMILESCC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2Cl)nc1
InChIInChI=1S/C24H25ClN4O4S/c1-16(30)27-13-12-26-14-17-6-11-22(28-15-17)29-24(31)21-5-3-4-20(23(21)25)18-7-9-19(10-8-18)34(2,32)33/h3-11,15,26H,12-14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyDJQPUQJGHPNZMA-UHFFFAOYSA-N
XLogP3.28
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide (CID 166635007) is N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide is CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc(S(C)(=O)=O)cc3)c2Cl)nc1.
What is the InChIKey of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide?
The InChIKey is DJQPUQJGHPNZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-16(30)27-13-12-26-14-17-6-11-22(28-15-17)29-24(31)21-5-3-4-20(23(21)25)18-7-9-19(10-8-18)34(2,32)33/h3-11,15,26H,12-14H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide?
N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide has a molecular weight of 501.01 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamidoethylamino)methyl]-2-pyridinyl]-2-chloro-3-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 166635007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).