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

C29H29ClF3N3O7S — CID 11950368

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

(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylbutanamide (PubChem CID 11950368) has the molecular formula C29H29ClF3N3O7S and a molecular weight of 656.08 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-dimethylbutanamide.

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-dimethylbutanamide
• PubChem CID: 11950368
• Molecular Formula: C29H29ClF3N3O7S
• Molecular Weight: 656.08 g/mol
• Exact Mass: 655.14
• IUPAC Name: (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylbutanamide
• SMILES: CC[C@H](NC1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21)C(=O)N(C)C
• InChI: InChI=1S/C29H29ClF3N3O7S/c1-6-21(26(37)35(2)3)34-28(19-9-7-8-10-23(19)42-5)20-15-17(30)11-13-22(20)36(27(28)38)44(39,40)25-14-12-18(41-4)16-24(25)43-29(31,32)33/h7-16,21,34H,6H2,1-5H3/t21-,28?/m0/s1
• InChIKey: UAQHROKUZIBFTN-QDLLFRBVSA-N
• XLogP: 4.69
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.08
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-dimethylbutanamide?

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-dimethylbutanamide (CID 11950368) is (2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylbutanamide.

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-dimethylbutanamide?

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-dimethylbutanamide is CC[C@H](NC1(c2ccccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21)C(=O)N(C)C.

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-dimethylbutanamide?

The InChIKey is UAQHROKUZIBFTN-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H29ClF3N3O7S/c1-6-21(26(37)35(2)3)34-28(19-9-7-8-10-23(19)42-5)20-15-17(30)11-13-22(20)36(27(28)38)44(39,40)25-14-12-18(41-4)16-24(25)43-29(31,32)33/h7-16,21,34H,6H2,1-5H3/t21-,28?/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-dimethylbutanamide?

(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethylbutanamide has a molecular weight of 656.08 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-dimethylbutanamide is sourced from PubChem (CID 11950368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).