4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C49H60ClF2N5O5S3 — CID 131976416

About 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 131976416) has the molecular formula C49H60ClF2N5O5S3 and a molecular weight of 968.70 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 131976416
• Molecular Formula: C49H60ClF2N5O5S3
• Molecular Weight: 968.70 g/mol
• Exact Mass: 967.34
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: C[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3)cc2S(=O)C(C)(F)F)C[C@H](C)O1
• InChI: InChI=1S/C49H60ClF2N5O5S3/c1-35-31-56(32-36(2)62-35)25-24-41(34-63-43-11-7-5-8-12-43)53-46-23-22-44(30-47(46)64(59)49(3,51)52)65(60,61)54-48(58)38-16-20-42(21-17-38)57-28-26-55(27-29-57)33-39-10-6-4-9-13-45(39)37-14-18-40(50)19-15-37/h5,7-8,11-12,14-23,30,35-36,41,53H,4,6,9-10,13,24-29,31-34H2,1-3H3,(H,54,58)/t35-,36+,41-,64?/m1/s1
• InChIKey: RGCSAJYHELTJGW-LYWIKUOUSA-N
• XLogP: 9.79
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.70
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 131976416) is 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is C[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3)cc2S(=O)C(C)(F)F)C[C@H](C)O1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is RGCSAJYHELTJGW-LYWIKUOUSA-N. The full InChI is InChI=1S/C49H60ClF2N5O5S3/c1-35-31-56(32-36(2)62-35)25-24-41(34-63-43-11-7-5-8-12-43)53-46-23-22-44(30-47(46)64(59)49(3,51)52)65(60,61)54-48(58)38-16-20-42(21-17-38)57-28-26-55(27-29-57)33-39-10-6-4-9-13-45(39)37-14-18-40(50)19-15-37/h5,7-8,11-12,14-23,30,35-36,41,53H,4,6,9-10,13,24-29,31-34H2,1-3H3,(H,54,58)/t35-,36+,41-,64?/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 968.70 g/mol, XLogP of 9.79, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[3-(1,1-difluoroethylsulfinyl)-4-[[(2R)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 131976416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).