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

C26H28ClN3O5S — CID 58614704

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCOCC1
InChIInChI=1S/C26H28ClN3O5S/c1-36(32,33)18-20-6-5-19(16-25(20)35-15-12-30-10-13-34-14-11-30)26(31)29-21-7-8-23(27)22(17-21)24-4-2-3-9-28-24/h2-9,16-17H,10-15,18H2,1H3,(H,29,31)
InChIKeyCDTGDPUNTZUNPE-UHFFFAOYSA-N
MW530.05 g/mol
LogP3.91
Rot. Bonds9

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

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 58614704) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide
PubChem CID58614704
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCOCC1
InChIInChI=1S/C26H28ClN3O5S/c1-36(32,33)18-20-6-5-19(16-25(20)35-15-12-30-10-13-34-14-11-30)26(31)29-21-7-8-23(27)22(17-21)24-4-2-3-9-28-24/h2-9,16-17H,10-15,18H2,1H3,(H,29,31)
InChIKeyCDTGDPUNTZUNPE-UHFFFAOYSA-N
XLogP3.91
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 53.91
H-Bond Donors ≤ 51
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-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide (CID 58614704) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1OCCN1CCOCC1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is CDTGDPUNTZUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-36(32,33)18-20-6-5-19(16-25(20)35-15-12-30-10-13-34-14-11-30)26(31)29-21-7-8-23(27)22(17-21)24-4-2-3-9-28-24/h2-9,16-17H,10-15,18H2,1H3,(H,29,31).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(methylsulfonylmethyl)-3-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 530.05 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 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-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 58614704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).