4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C47H52ClF3N6O7S3 — CID 72700663

About 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 72700663) has the molecular formula C47H52ClF3N6O7S3 and a molecular weight of 1001.62 g/mol. Its IUPAC name is 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 72700663
• Molecular Formula: C47H52ClF3N6O7S3
• Molecular Weight: 1001.62 g/mol
• Exact Mass: 1000.27
• IUPAC Name: 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CC=NO4)C3)CC2)cc1
• InChI: InChI=1S/C47H52ClF3N6O7S3/c48-37-10-6-34(7-11-37)42-16-18-46(19-20-52-64-46)31-36(42)32-56-22-24-57(25-23-56)39-12-8-35(9-13-39)45(58)54-67(61,62)41-14-15-43(44(30-41)66(59,60)47(49,50)51)53-38(17-21-55-26-28-63-29-27-55)33-65-40-4-2-1-3-5-40/h1-15,20,30,38,53H,16-19,21-29,31-33H2,(H,54,58)/t38-,46?/m1/s1
• InChIKey: VXDIMNVKNMZDQP-APMUDAAISA-N
• XLogP: 7.95
• TPSA: 149.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.62
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 72700663) is 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CC=NO4)C3)CC2)cc1.

What is the InChIKey of 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is VXDIMNVKNMZDQP-APMUDAAISA-N. The full InChI is InChI=1S/C47H52ClF3N6O7S3/c48-37-10-6-34(7-11-37)42-16-18-46(19-20-52-64-46)31-36(42)32-56-22-24-57(25-23-56)39-12-8-35(9-13-39)45(58)54-67(61,62)41-14-15-43(44(30-41)66(59,60)47(49,50)51)53-38(17-21-55-26-28-63-29-27-55)33-65-40-4-2-1-3-5-40/h1-15,20,30,38,53H,16-19,21-29,31-33H2,(H,54,58)/t38-,46?/m1/s1.

What are the key properties of 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1001.62 g/mol, XLogP of 7.95, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]deca-2,7-dien-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 72700663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).