2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide

C26H29ClN4O4S — CID 163654171

IUPAC2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N(CCN3CCOCC3)S(C)(=O)=O)cc2Cl)cc1-c1ccccn1
InChIInChI=1S/C26H29ClN4O4S/c1-19-6-7-20(17-23(19)25-5-3-4-10-28-25)29-26(32)22-9-8-21(18-24(22)27)31(36(2,33)34)12-11-30-13-15-35-16-14-30/h3-10,17-18H,11-16H2,1-2H3,(H,29,32)
InChIKeyIOTAWZPFZMDQDJ-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.06
Rot. Bonds8

About 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide

2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide (PubChem CID 163654171) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide
PubChem CID163654171
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC Name2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N(CCN3CCOCC3)S(C)(=O)=O)cc2Cl)cc1-c1ccccn1
InChIInChI=1S/C26H29ClN4O4S/c1-19-6-7-20(17-23(19)25-5-3-4-10-28-25)29-26(32)22-9-8-21(18-24(22)27)31(36(2,33)34)12-11-30-13-15-35-16-14-30/h3-10,17-18H,11-16H2,1-2H3,(H,29,32)
InChIKeyIOTAWZPFZMDQDJ-UHFFFAOYSA-N
XLogP4.06
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide?
The IUPAC name of 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide (CID 163654171) is 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide.
What is the SMILES notation for 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide?
The canonical SMILES for 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide is Cc1ccc(NC(=O)c2ccc(N(CCN3CCOCC3)S(C)(=O)=O)cc2Cl)cc1-c1ccccn1.
What is the InChIKey of 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide?
The InChIKey is IOTAWZPFZMDQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-19-6-7-20(17-23(19)25-5-3-4-10-28-25)29-26(32)22-9-8-21(18-24(22)27)31(36(2,33)34)12-11-30-13-15-35-16-14-30/h3-10,17-18H,11-16H2,1-2H3,(H,29,32).
What are the key properties of 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide?
2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide has a molecular weight of 529.06 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methyl-3-pyridin-2-ylphenyl)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzamide is sourced from PubChem (CID 163654171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).