(2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide

C32H31ClF3N3O7S — CID 11949695

About (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide

(2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide (PubChem CID 11949695) has the molecular formula C32H31ClF3N3O7S and a molecular weight of 694.13 g/mol. Its IUPAC name is (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
• PubChem CID: 11949695
• Molecular Formula: C32H31ClF3N3O7S
• Molecular Weight: 694.13 g/mol
• Exact Mass: 693.15
• IUPAC Name: (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cccc4c3OCC4)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C32H31ClF3N3O7S/c1-37(2)29(40)25-9-4-5-15-38(25)31(22-8-6-7-19-14-16-45-28(19)22)23-17-20(33)10-12-24(23)39(30(31)41)47(42,43)27-13-11-21(44-3)18-26(27)46-32(34,35)36/h6-8,10-13,17-18,25H,4-5,9,14-16H2,1-3H3/t25-,31?/m0/s1
• InChIKey: MCSIDJRHBSOWBI-ZGAORZAOSA-N
• XLogP: 5.10
• TPSA: 105.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.13
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?

The IUPAC name of (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide (CID 11949695) is (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?

The canonical SMILES for (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cccc4c3OCC4)(N3CCCC[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?

The InChIKey is MCSIDJRHBSOWBI-ZGAORZAOSA-N. The full InChI is InChI=1S/C32H31ClF3N3O7S/c1-37(2)29(40)25-9-4-5-15-38(25)31(22-8-6-7-19-14-16-45-28(19)22)23-17-20(33)10-12-24(23)39(30(31)41)47(42,43)27-13-11-21(44-3)18-26(27)46-32(34,35)36/h6-8,10-13,17-18,25H,4-5,9,14-16H2,1-3H3/t25-,31?/m0/s1.

What are the key properties of (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide?

(2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide has a molecular weight of 694.13 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 11949695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).