N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

C50H59ClF3N7O5S3 — CID 170584487

About N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide

N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 170584487) has the molecular formula C50H59ClF3N7O5S3 and a molecular weight of 1026.71 g/mol. Its IUPAC name is N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• PubChem CID: 170584487
• Molecular Formula: C50H59ClF3N7O5S3
• Molecular Weight: 1026.71 g/mol
• Exact Mass: 1025.34
• IUPAC Name: N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
• SMILES: CC(C)[C@@]1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ncnc4c3)CC2)C1
• InChI: InChI=1S/C50H59ClF3N7O5S3/c1-35(2)49(3)19-17-43(36-9-11-38(51)12-10-36)37(31-49)32-60-21-23-61(24-22-60)40-13-15-44-46(29-40)55-34-56-48(44)58-69(64,65)42-14-16-45(47(30-42)68(62,63)50(52,53)54)57-39(18-20-59-25-27-66-28-26-59)33-67-41-7-5-4-6-8-41/h4-16,29-30,34-35,39,57H,17-28,31-33H2,1-3H3,(H,55,56,58)/t39-,49+/m1/s1
• InChIKey: CHDVVOKLQXBNMN-QPJRMWCKSA-N
• XLogP: 10.09
• TPSA: 137.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.71
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The IUPAC name of N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 170584487) is N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide.

What is the SMILES notation for N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The canonical SMILES for N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is CC(C)[C@@]1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)ncnc4c3)CC2)C1.

What is the InChIKey of N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

The InChIKey is CHDVVOKLQXBNMN-QPJRMWCKSA-N. The full InChI is InChI=1S/C50H59ClF3N7O5S3/c1-35(2)49(3)19-17-43(36-9-11-38(51)12-10-36)37(31-49)32-60-21-23-61(24-22-60)40-13-15-44-46(29-40)55-34-56-48(44)58-69(64,65)42-14-16-45(47(30-42)68(62,63)50(52,53)54)57-39(18-20-59-25-27-66-28-26-59)33-67-41-7-5-4-6-8-41/h4-16,29-30,34-35,39,57H,17-28,31-33H2,1-3H3,(H,55,56,58)/t39-,49+/m1/s1.

What are the key properties of N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide?

N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 1026.71 g/mol, XLogP of 10.09, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[[(5S)-2-(4-chlorophenyl)-5-methyl-5-propan-2-ylcyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 170584487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).