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

C24H32ClN3O5S — CID 44500318

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

4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide (PubChem CID 44500318) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
• PubChem CID: 44500318
• Molecular Formula: C24H32ClN3O5S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.18
• IUPAC Name: 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)C
• InChI: InChI=1S/C24H32ClN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17-,23-/m0/s1
• InChIKey: KHYQTSFCLGXJRG-QQMNAOGKSA-N
• XLogP: 2.85
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide (CID 44500318) is 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)C.

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

The InChIKey is KHYQTSFCLGXJRG-QQMNAOGKSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-16-13-28(17(2)15-29)24(30)12-18-11-20(7-10-22(18)33-23(16)14-27(3)4)26-34(31,32)21-8-5-19(25)6-9-21/h5-11,16-17,23,26,29H,12-15H2,1-4H3/t16-,17-,23-/m0/s1.

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

4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide has a molecular weight of 510.06 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide is sourced from PubChem (CID 44500318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).