N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide

C21H19ClN2O3S — CID 143198894

IUPACN-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)cn3)c2)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-28(27)13-14-2-5-16(6-3-14)21(26)24-17-7-8-19(22)18(10-17)20-9-4-15(12-25)11-23-20/h2-11,25H,12-13H2,1H3,(H,24,26)
InChIKeyFYVRLGOOWZNKGL-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.03
Rot. Bonds6

About N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide

N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide (PubChem CID 143198894) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide
PubChem CID143198894
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)cn3)c2)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-28(27)13-14-2-5-16(6-3-14)21(26)24-17-7-8-19(22)18(10-17)20-9-4-15(12-25)11-23-20/h2-11,25H,12-13H2,1H3,(H,24,26)
InChIKeyFYVRLGOOWZNKGL-UHFFFAOYSA-N
XLogP4.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 58227030
4-(aminomethyl)-N-(4-chloro-3-pyridin-2-ylphenyl)benzamide
CID 66877992
[3-chloro-4-[[4-chloro-3-(5-methoxycarbonyl-2-pyridinyl)phenyl]carbamoyl]phenyl]methyl sulfite
CID 174713766
6-(2-chlorophenyl)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 58639429
[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methylcarbamic acid
CID 141316203
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methylsulfonylethyl)benzamide
CID 66878311
4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]benzoic acid
CID 66877887
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[4-(dimethylamino)butyl]benzamide
CID 58227039
N-[4-[[4-chloro-3-(methylsulfinylmethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 86958668
1-[4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]ethyl-oxosulfanium
CID 174102017
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[[[(1Z,3E)-penta-1,3-dienyl]amino]methyl]benzamide
CID 143198916
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide (CID 143198894) is N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide is CS(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(CO)cn3)c2)cc1.
What is the InChIKey of N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide?
The InChIKey is FYVRLGOOWZNKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-28(27)13-14-2-5-16(6-3-14)21(26)24-17-7-8-19(22)18(10-17)20-9-4-15(12-25)11-23-20/h2-11,25H,12-13H2,1H3,(H,24,26).
What are the key properties of N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide?
N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide has a molecular weight of 414.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-4-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 143198894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).