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

C40H50ClN7O5S — CID 167303033

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

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 167303033) has the molecular formula C40H50ClN7O5S and a molecular weight of 776.40 g/mol. Its IUPAC name is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-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-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 167303033
• Molecular Formula: C40H50ClN7O5S
• Molecular Weight: 776.40 g/mol
• Exact Mass: 775.33
• IUPAC Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(CCCCl)CCCC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1
• InChI: InChI=1S/C40H50ClN7O5S/c41-14-3-6-29-4-1-2-5-31(29)27-47-16-18-48(19-17-47)32-7-9-35(38(23-32)53-33-22-30-11-15-43-39(30)45-26-33)40(49)46-54(50,51)34-8-10-37(36(42)24-34)44-25-28-12-20-52-21-13-28/h7-11,15,22-24,26,28,44H,1-6,12-14,16-21,25,27,42H2,(H,43,45)(H,46,49)
• InChIKey: KHHUXLZSMSLQHV-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.40
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-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-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 167303033) is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-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-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-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-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(CCCCl)CCCC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1.

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

The InChIKey is KHHUXLZSMSLQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN7O5S/c41-14-3-6-29-4-1-2-5-31(29)27-47-16-18-48(19-17-47)32-7-9-35(38(23-32)53-33-22-30-11-15-43-39(30)45-26-33)40(49)46-54(50,51)34-8-10-37(36(42)24-34)44-25-28-12-20-52-21-13-28/h7-11,15,22-24,26,28,44H,1-6,12-14,16-21,25,27,42H2,(H,43,45)(H,46,49).

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

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 776.40 g/mol, XLogP of 6.91, 14 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-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 167303033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).