N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide

C22H21ClN2O4S — CID 58614928

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide
SMILESCC(O)CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-15(26)13-30(28,29)14-16-5-7-17(8-6-16)22(27)25-18-9-10-20(23)19(12-18)21-4-2-3-11-24-21/h2-12,15,26H,13-14H2,1H3,(H,25,27)
InChIKeyUPTBKGPHYDUXPI-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.95
Rot. Bonds7

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

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide (PubChem CID 58614928) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide
PubChem CID58614928
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide
SMILESCC(O)CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C22H21ClN2O4S/c1-15(26)13-30(28,29)14-16-5-7-17(8-6-16)22(27)25-18-9-10-20(23)19(12-18)21-4-2-3-11-24-21/h2-12,15,26H,13-14H2,1H3,(H,25,27)
InChIKeyUPTBKGPHYDUXPI-UHFFFAOYSA-N
XLogP3.95
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Vismodegib
CID 24776445
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonylmethyl)benzamide
CID 52944418
N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonyl)benzamide
CID 44626324
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
N-(4-chloro-3-(pyridin-2-yl)phenyl)benzamide
CID 45485785
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
CID 52943444
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(methylsulfonamido)benzamide
CID 52948347
2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-sulfamoylbenzamide
CID 52948348
2,4-dichloro-N-((1-(2-hydroxypropylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 44564765
Vismodegib-d4
CID 141333710
2-chloro-N-(4-chloro-2,6-dideuterio-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
CID 145961800
2-chloro-N-[4-chloro-2,6-dideuterio-3-(3,4,5,6-tetradeuterio-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 145963195

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide (CID 58614928) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide is CC(O)CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide?
The InChIKey is UPTBKGPHYDUXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-15(26)13-30(28,29)14-16-5-7-17(8-6-16)22(27)25-18-9-10-20(23)19(12-18)21-4-2-3-11-24-21/h2-12,15,26H,13-14H2,1H3,(H,25,27).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide has a molecular weight of 444.94 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-hydroxypropylsulfonylmethyl)benzamide is sourced from PubChem (CID 58614928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).