3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide

C29H27ClN4O3S — CID 20754953

About 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide

3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide (PubChem CID 20754953) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide
• PubChem CID: 20754953
• Molecular Formula: C29H27ClN4O3S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.15
• IUPAC Name: 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide
• SMILES: CCc1ccc(S(=O)(=O)NC2CCc3ccc(Nc4ncccc4NC(=O)c4cccc(Cl)c4)cc32)cc1
• InChI: InChI=1S/C29H27ClN4O3S/c1-2-19-8-13-24(14-9-19)38(36,37)34-26-15-11-20-10-12-23(18-25(20)26)32-28-27(7-4-16-31-28)33-29(35)21-5-3-6-22(30)17-21/h3-10,12-14,16-18,26,34H,2,11,15H2,1H3,(H,31,32)(H,33,35)
• InChIKey: XOVWRDALRHAAAH-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide (CID 20754953) is 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide is CCc1ccc(S(=O)(=O)NC2CCc3ccc(Nc4ncccc4NC(=O)c4cccc(Cl)c4)cc32)cc1.

What is the InChIKey of 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide?

The InChIKey is XOVWRDALRHAAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-2-19-8-13-24(14-9-19)38(36,37)34-26-15-11-20-10-12-23(18-25(20)26)32-28-27(7-4-16-31-28)33-29(35)21-5-3-6-22(30)17-21/h3-10,12-14,16-18,26,34H,2,11,15H2,1H3,(H,31,32)(H,33,35).

What are the key properties of 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide?

3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide has a molecular weight of 547.08 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-3-pyridinyl]benzamide is sourced from PubChem (CID 20754953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).