N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide

C25H35N3O5S — CID 54614047

About N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide

N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide (PubChem CID 54614047) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
• PubChem CID: 54614047
• Molecular Formula: C25H35N3O5S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1
• InChI: InChI=1S/C25H35N3O5S/c1-17-6-9-22(10-7-17)34(31,32)26-21-8-11-23-20(12-21)13-25(30)28(19(3)16-29)14-18(2)24(33-23)15-27(4)5/h6-12,18-19,24,26,29H,13-16H2,1-5H3/t18-,19+,24+/m0/s1
• InChIKey: GJDDCVVUYDCWDJ-XLNZFTOWSA-N
• XLogP: 2.51
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide (CID 54614047) is N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C)O3)cc1.

What is the InChIKey of N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?

The InChIKey is GJDDCVVUYDCWDJ-XLNZFTOWSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-17-6-9-22(10-7-17)34(31,32)26-21-8-11-23-20(12-21)13-25(30)28(19(3)16-29)14-18(2)24(33-23)15-27(4)5/h6-12,18-19,24,26,29H,13-16H2,1-5H3/t18-,19+,24+/m0/s1.

What are the key properties of N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide?

N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54614047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).