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

C27H30ClN3O4S — CID 58614790

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCCC1
InChIInChI=1S/C27H30ClN3O4S/c1-36(33,34)19-21-9-8-20(17-26(21)35-16-15-31-13-5-2-6-14-31)27(32)30-22-10-11-24(28)23(18-22)25-7-3-4-12-29-25/h3-4,7-12,17-18H,2,5-6,13-16,19H2,1H3,(H,30,32)
InChIKeyDBTYMJDBQKETLX-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.06
Rot. Bonds9

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

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide (PubChem CID 58614790) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide
PubChem CID58614790
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCCC1
InChIInChI=1S/C27H30ClN3O4S/c1-36(33,34)19-21-9-8-20(17-26(21)35-16-15-31-13-5-2-6-14-31)27(32)30-22-10-11-24(28)23(18-22)25-7-3-4-12-29-25/h3-4,7-12,17-18H,2,5-6,13-16,19H2,1H3,(H,30,32)
InChIKeyDBTYMJDBQKETLX-UHFFFAOYSA-N
XLogP5.06
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.06
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-piperidin-1-ylethoxy)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide (CID 58614790) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCCCC1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide?
The InChIKey is DBTYMJDBQKETLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-36(33,34)19-21-9-8-20(17-26(21)35-16-15-31-13-5-2-6-14-31)27(32)30-22-10-11-24(28)23(18-22)25-7-3-4-12-29-25/h3-4,7-12,17-18H,2,5-6,13-16,19H2,1H3,(H,30,32).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperidin-1-ylethoxy)benzamide has a molecular weight of 528.07 g/mol, XLogP of 5.06, 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-piperidin-1-ylethoxy)benzamide is sourced from PubChem (CID 58614790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).