(S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

C26H26F2N2O4S2 — CID 153404498

About (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 153404498) has the molecular formula C26H26F2N2O4S2 and a molecular weight of 532.63 g/mol. Its IUPAC name is (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 153404498
• Molecular Formula: C26H26F2N2O4S2
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.13
• IUPAC Name: (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
• SMILES: COc1ccc(F)c(F)c1[C@@H](N[S@@](=O)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H26F2N2O4S2/c1-26(2,3)35(31)29-25(23-22(34-4)15-14-19(27)24(23)28)21-16-17-10-8-9-13-20(17)30(21)36(32,33)18-11-6-5-7-12-18/h5-16,25,29H,1-4H3/t25-,35-/m0/s1
• InChIKey: DZBYLMLSQDTTRR-LHAPQZOASA-N
• XLogP: 5.31
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 153404498) is (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1ccc(F)c(F)c1[C@@H](N[S@@](=O)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?

The InChIKey is DZBYLMLSQDTTRR-LHAPQZOASA-N. The full InChI is InChI=1S/C26H26F2N2O4S2/c1-26(2,3)35(31)29-25(23-22(34-4)15-14-19(27)24(23)28)21-16-17-10-8-9-13-20(17)30(21)36(32,33)18-11-6-5-7-12-18/h5-16,25,29H,1-4H3/t25-,35-/m0/s1.

What are the key properties of (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?

(S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 532.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(R)-[1-(benzenesulfonyl)indol-2-yl]-(2,3-difluoro-6-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 153404498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).