(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide

C41H37ClF3N3O8S — CID 67429030

About (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide

(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 67429030) has the molecular formula C41H37ClF3N3O8S and a molecular weight of 824.27 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide
• PubChem CID: 67429030
• Molecular Formula: C41H37ClF3N3O8S
• Molecular Weight: 824.27 g/mol
• Exact Mass: 823.19
• IUPAC Name: (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N(C)C)(c3ccccc3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C41H37ClF3N3O8S/c1-47(2)38(49)33(22-26-14-17-29(18-15-26)55-25-27-10-6-5-7-11-27)46-40(31-12-8-9-13-35(31)54-4)32-23-28(42)16-20-34(32)48(39(40)50)57(51,52)37-21-19-30(53-3)24-36(37)56-41(43,44)45/h5-21,23-24,33,46H,22,25H2,1-4H3/t33-,40?/m0/s1
• InChIKey: YAPMGZIMXKKCRO-NTLJKDLGSA-N
• XLogP: 7.10
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.27
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide (CID 67429030) is (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide?

The canonical SMILES for (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide is COc1ccc(S(=O)(=O)N2C(=O)C(N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N(C)C)(c3ccccc3OC)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide?

The InChIKey is YAPMGZIMXKKCRO-NTLJKDLGSA-N. The full InChI is InChI=1S/C41H37ClF3N3O8S/c1-47(2)38(49)33(22-26-14-17-29(18-15-26)55-25-27-10-6-5-7-11-27)46-40(31-12-8-9-13-35(31)54-4)32-23-28(42)16-20-34(32)48(39(40)50)57(51,52)37-21-19-30(53-3)24-36(37)56-41(43,44)45/h5-21,23-24,33,46H,22,25H2,1-4H3/t33-,40?/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide?

(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 824.27 g/mol, XLogP of 7.10, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 67429030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).