tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide

C51H48Cl2N10O6S2 — CID 160606377

About tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide

tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide (PubChem CID 160606377) has the molecular formula C51H48Cl2N10O6S2 and a molecular weight of 1032.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 160606377
• Molecular Formula: C51H48Cl2N10O6S2
• Molecular Weight: 1032.05 g/mol
• Exact Mass: 1030.26
• IUPAC Name: tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H28ClN5O4S.C23H20ClN5O2S/c1-28(2,3)38-27(35)33-14-12-19(13-15-33)21-16-25-26(30-18-31-34(25)17-21)20-4-8-23(9-5-20)32-39(36,37)24-10-6-22(29)7-11-24;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16/h4-12,16-18,32H,13-15H2,1-3H3;1-9,13-15,25,28H,10-12H2
• InChIKey: REXPPAIAVNAWAG-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 194.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.05
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide (CID 160606377) is tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide?

The canonical SMILES for tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide is CC(C)(C)OC(=O)N1CC=C(c2cc3c(-c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)ncnn3c2)CC1.O=S(=O)(Nc1ccc(-c2ncnn3cc(C4=CCNCC4)cc23)cc1)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide?

The InChIKey is REXPPAIAVNAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S.C23H20ClN5O2S/c1-28(2,3)38-27(35)33-14-12-19(13-15-33)21-16-25-26(30-18-31-34(25)17-21)20-4-8-23(9-5-20)32-39(36,37)24-10-6-22(29)7-11-24;24-19-3-7-21(8-4-19)32(30,31)28-20-5-1-17(2-6-20)23-22-13-18(14-29(22)27-15-26-23)16-9-11-25-12-10-16/h4-12,16-18,32H,13-15H2,1-3H3;1-9,13-15,25,28H,10-12H2.

What are the key properties of tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide?

tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 1032.05 g/mol, XLogP of 10.10, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[(4-chlorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;4-chloro-N-[4-[6-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 160606377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).