N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide

C53H39Cl2N9O7S3 — CID 126537976

About N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide

N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide (PubChem CID 126537976) has the molecular formula C53H39Cl2N9O7S3 and a molecular weight of 1081.06 g/mol. Its IUPAC name is N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide
• PubChem CID: 126537976
• Molecular Formula: C53H39Cl2N9O7S3
• Molecular Weight: 1081.06 g/mol
• Exact Mass: 1079.15
• IUPAC Name: N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide
• SMILES: O=C(c1ccc(-c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)nc(CS(=O)(=O)c4ccc(-c5cc6c(-c7ccc(NS(=O)(=O)c8ccc(Cl)cc8)cc7)ncnn6c5)cc4)nn3c2)cc1)N1CCC1
• InChI: InChI=1S/C53H39Cl2N9O7S3/c54-41-12-22-46(23-13-41)73(68,69)60-43-16-6-36(7-17-43)51-48-28-39(30-63(48)57-33-56-51)35-10-20-45(21-11-35)72(66,67)32-50-58-52(37-8-18-44(19-9-37)61-74(70,71)47-24-14-42(55)15-25-47)49-29-40(31-64(49)59-50)34-2-4-38(5-3-34)53(65)62-26-1-27-62/h2-25,28-31,33,60-61H,1,26-27,32H2
• InChIKey: LRYSIFLQQYNQCH-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 207.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.06
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide?

The IUPAC name of N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide (CID 126537976) is N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide.

What is the SMILES notation for N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide?

The canonical SMILES for N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide is O=C(c1ccc(-c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)nc(CS(=O)(=O)c4ccc(-c5cc6c(-c7ccc(NS(=O)(=O)c8ccc(Cl)cc8)cc7)ncnn6c5)cc4)nn3c2)cc1)N1CCC1.

What is the InChIKey of N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide?

The InChIKey is LRYSIFLQQYNQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39Cl2N9O7S3/c54-41-12-22-46(23-13-41)73(68,69)60-43-16-6-36(7-17-43)51-48-28-39(30-63(48)57-33-56-51)35-10-20-45(21-11-35)72(66,67)32-50-58-52(37-8-18-44(19-9-37)61-74(70,71)47-24-14-42(55)15-25-47)49-29-40(31-64(49)59-50)34-2-4-38(5-3-34)53(65)62-26-1-27-62/h2-25,28-31,33,60-61H,1,26-27,32H2.

What are the key properties of N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide?

N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 1081.06 g/mol, XLogP of 10.17, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-[[6-[4-(azetidine-1-carbonyl)phenyl]-4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 126537976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).