N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide

C37H32ClN7O4S — CID 163403966

About N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide (PubChem CID 163403966) has the molecular formula C37H32ClN7O4S and a molecular weight of 706.23 g/mol. Its IUPAC name is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 163403966
• Molecular Formula: C37H32ClN7O4S
• Molecular Weight: 706.23 g/mol
• Exact Mass: 705.19
• IUPAC Name: N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide
• SMILES: CCNC/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C37H32ClN7O4S/c1-2-39-21-9-16-34(46)41-26-19-17-25(18-20-26)36(47)42-27-10-8-11-28(22-27)43-37-40-23-32(38)35(44-37)31-24-45(33-15-7-6-14-30(31)33)50(48,49)29-12-4-3-5-13-29/h3-20,22-24,39H,2,21H2,1H3,(H,41,46)(H,42,47)(H,40,43,44)/b16-9+
• InChIKey: JCVYYSGRKKCKGL-CXUHLZMHSA-N
• XLogP: 7.09
• TPSA: 147.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.23
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide (CID 163403966) is N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide is CCNC/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)c2)cc1.

What is the InChIKey of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is JCVYYSGRKKCKGL-CXUHLZMHSA-N. The full InChI is InChI=1S/C37H32ClN7O4S/c1-2-39-21-9-16-34(46)41-26-19-17-25(18-20-26)36(47)42-27-10-8-11-28(22-27)43-37-40-23-32(38)35(44-37)31-24-45(33-15-7-6-14-30(31)33)50(48,49)29-12-4-3-5-13-29/h3-20,22-24,39H,2,21H2,1H3,(H,41,46)(H,42,47)(H,40,43,44)/b16-9+.

What are the key properties of N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide?

N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 706.23 g/mol, XLogP of 7.09, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(ethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 163403966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).