N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide

C26H28ClN3O4S — CID 58614756

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCC1
InChIInChI=1S/C26H28ClN3O4S/c1-35(32,33)18-20-8-7-19(16-25(20)34-15-14-30-12-4-5-13-30)26(31)29-21-9-10-23(27)22(17-21)24-6-2-3-11-28-24/h2-3,6-11,16-17H,4-5,12-15,18H2,1H3,(H,29,31)
InChIKeySUDVCUOJEJAVAZ-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.67
Rot. Bonds9

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 58614756) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID58614756
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCC1
InChIInChI=1S/C26H28ClN3O4S/c1-35(32,33)18-20-8-7-19(16-25(20)34-15-14-30-12-4-5-13-30)26(31)29-21-9-10-23(27)22(17-21)24-6-2-3-11-28-24/h2-3,6-11,16-17H,4-5,12-15,18H2,1H3,(H,29,31)
InChIKeySUDVCUOJEJAVAZ-UHFFFAOYSA-N
XLogP4.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide (CID 58614756) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCC1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is SUDVCUOJEJAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-35(32,33)18-20-8-7-19(16-25(20)34-15-14-30-12-4-5-13-30)26(31)29-21-9-10-23(27)22(17-21)24-6-2-3-11-28-24/h2-3,6-11,16-17H,4-5,12-15,18H2,1H3,(H,29,31).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 514.05 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 58614756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).