N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide

C26H23ClN4O3S — CID 89142917

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide (PubChem CID 89142917) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide
• PubChem CID: 89142917
• Molecular Formula: C26H23ClN4O3S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide
• SMILES: CC1=C=CCN(CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)C=N1
• InChI: InChI=1S/C26H23ClN4O3S/c1-19-5-4-14-31(18-29-19)15-16-35(33,34)22-10-7-20(8-11-22)26(32)30-21-9-12-24(27)23(17-21)25-6-2-3-13-28-25/h2-4,6-13,17-18H,14-16H2,1H3,(H,30,32)
• InChIKey: HVLUVWSTSUDTNV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide?

The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide (CID 89142917) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide.

What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide?

The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide is CC1=C=CCN(CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)C=N1.

What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide?

The InChIKey is HVLUVWSTSUDTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-19-5-4-14-31(18-29-19)15-16-35(33,34)22-10-7-20(8-11-22)26(32)30-21-9-12-24(27)23(17-21)25-6-2-3-13-28-25/h2-4,6-13,17-18H,14-16H2,1H3,(H,30,32).

What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide?

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide has a molecular weight of 507.02 g/mol, XLogP of 4.83, 7 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-[2-(4-methyl-1,3-diazacyclohepta-2,4,5-trien-1-yl)ethylsulfonyl]benzamide is sourced from PubChem (CID 89142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).