N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H52ClN7O5S — CID 165136286

About N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165136286) has the molecular formula C44H52ClN7O5S and a molecular weight of 826.46 g/mol. Its IUPAC name is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165136286
• Molecular Formula: C44H52ClN7O5S
• Molecular Weight: 826.46 g/mol
• Exact Mass: 825.34
• IUPAC Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CN4CCCCCC4c4ccc(Cl)cc4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1
• InChI: InChI=1S/C44H52ClN7O5S/c45-34-7-5-32(6-8-34)41-4-2-1-3-19-52(41)29-31-14-20-51(21-15-31)35-9-11-38(42(25-35)57-36-24-33-13-18-47-43(33)49-28-36)44(53)50-58(54,55)37-10-12-40(39(46)26-37)48-27-30-16-22-56-23-17-30/h5-13,18,24-26,28,30-31,41,48H,1-4,14-17,19-23,27,29,46H2,(H,47,49)(H,50,53)
• InChIKey: DCFQZTURJKHMOV-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.46
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165136286) is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CN4CCCCCC4c4ccc(Cl)cc4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1.

What is the InChIKey of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is DCFQZTURJKHMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52ClN7O5S/c45-34-7-5-32(6-8-34)41-4-2-1-3-19-52(41)29-31-14-20-51(21-15-31)35-9-11-38(42(25-35)57-36-24-33-13-18-47-43(33)49-28-36)44(53)50-58(54,55)37-10-12-40(39(46)26-37)48-27-30-16-22-56-23-17-30/h5-13,18,24-26,28,30-31,41,48H,1-4,14-17,19-23,27,29,46H2,(H,47,49)(H,50,53).

What are the key properties of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 826.46 g/mol, XLogP of 8.38, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)azepan-1-yl]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165136286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).