3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide

C20H18ClN3O3S — CID 58614887

IUPAC3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1N
InChIInChI=1S/C20H18ClN3O3S/c1-28(26,27)12-14-6-5-13(10-18(14)22)20(25)24-15-7-8-17(21)16(11-15)19-4-2-3-9-23-19/h2-11H,12,22H2,1H3,(H,24,25)
InChIKeySXOPRENBAUYSBU-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.78
Rot. Bonds5

About 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide

3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 58614887) has the molecular formula C20H18ClN3O3S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
PubChem CID58614887
Molecular FormulaC20H18ClN3O3S
Molecular Weight415.90 g/mol
Exact Mass415.08
IUPAC Name3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1N
InChIInChI=1S/C20H18ClN3O3S/c1-28(26,27)12-14-6-5-13(10-18(14)22)20(25)24-15-7-8-17(21)16(11-15)19-4-2-3-9-23-19/h2-11H,12,22H2,1H3,(H,24,25)
InChIKeySXOPRENBAUYSBU-UHFFFAOYSA-N
XLogP3.78
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethyl)benzamide
CID 66878311
N-(4-chloro-3-pyridin-2-ylphenyl)-2-methyl-4-(methylsulfonylmethyl)benzamide
CID 58614842
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide
CID 158716830
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide
CID 118014894
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethylsulfamoyl)benzamide
CID 58614881
4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690
4-N-(6-amino-3-pyridinyl)-2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)benzene-1,4-dicarboxamide
CID 58614771
6-(bromomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)pyridine-3-carboxamide
CID 66877640
1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
CID 174102017
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide (CID 58614887) is 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1N.
What is the InChIKey of 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is SXOPRENBAUYSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S/c1-28(26,27)12-14-6-5-13(10-18(14)22)20(25)24-15-7-8-17(21)16(11-15)19-4-2-3-9-23-19/h2-11H,12,22H2,1H3,(H,24,25).
What are the key properties of 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide?
3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 415.90 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 58614887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).