(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide

C27H29BrFN3O6S — CID 100650828

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100650828) has the molecular formula C27H29BrFN3O6S and a molecular weight of 622.51 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
• PubChem CID: 100650828
• Molecular Formula: C27H29BrFN3O6S
• Molecular Weight: 622.51 g/mol
• Exact Mass: 621.09
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H29BrFN3O6S/c1-18(27(34)30-2)31(16-19-5-7-20(28)8-6-19)26(33)17-32(22-11-9-21(29)10-12-22)39(35,36)23-13-14-24(37-3)25(15-23)38-4/h5-15,18H,16-17H2,1-4H3,(H,30,34)/t18-/m0/s1
• InChIKey: BMSNYGDODAGJNX-SFHVURJKSA-N
• XLogP: 3.96
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.51
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide (CID 100650828) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?

The InChIKey is BMSNYGDODAGJNX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29BrFN3O6S/c1-18(27(34)30-2)31(16-19-5-7-20(28)8-6-19)26(33)17-32(22-11-9-21(29)10-12-22)39(35,36)23-13-14-24(37-3)25(15-23)38-4/h5-15,18H,16-17H2,1-4H3,(H,30,34)/t18-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 622.51 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100650828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).