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

C26H29ClN4O4S — CID 66878122

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCNCC1
InChIInChI=1S/C26H29ClN4O4S/c1-36(33,34)18-20-6-5-19(16-25(20)35-15-14-31-12-10-28-11-13-31)26(32)30-21-7-8-23(27)22(17-21)24-4-2-3-9-29-24/h2-9,16-17,28H,10-15,18H2,1H3,(H,30,32)
InChIKeyOUTRBCFNLXEWQW-UHFFFAOYSA-N
MW529.06 g/mol
LogP3.48
Rot. Bonds9

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

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide (PubChem CID 66878122) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide
PubChem CID66878122
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCNCC1
InChIInChI=1S/C26H29ClN4O4S/c1-36(33,34)18-20-6-5-19(16-25(20)35-15-14-31-12-10-28-11-13-31)26(32)30-21-7-8-23(27)22(17-21)24-4-2-3-9-29-24/h2-9,16-17,28H,10-15,18H2,1H3,(H,30,32)
InChIKeyOUTRBCFNLXEWQW-UHFFFAOYSA-N
XLogP3.48
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide (CID 66878122) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCNCC1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide?
The InChIKey is OUTRBCFNLXEWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-36(33,34)18-20-6-5-19(16-25(20)35-15-14-31-12-10-28-11-13-31)26(32)30-21-7-8-23(27)22(17-21)24-4-2-3-9-29-24/h2-9,16-17,28H,10-15,18H2,1H3,(H,30,32).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide has a molecular weight of 529.06 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-piperazin-1-ylethoxy)benzamide is sourced from PubChem (CID 66878122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).