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

C25H34ClN3O5S — CID 44501172

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

4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 44501172) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide
• PubChem CID: 44501172
• Molecular Formula: C25H34ClN3O5S
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(N(C)C)cc2CC1=O
• InChI: InChI=1S/C25H34ClN3O5S/c1-17-14-29(18(2)16-30)25(31)13-19-12-21(27(3)4)8-11-23(19)34-24(17)15-28(5)35(32,33)22-9-6-20(26)7-10-22/h6-12,17-18,24,30H,13-16H2,1-5H3/t17-,18+,24-/m0/s1
• InChIKey: PGAYHCJYRUEYKA-RHGYRFJNSA-N
• XLogP: 2.88
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 44501172) is 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(N(C)C)cc2CC1=O.

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

The InChIKey is PGAYHCJYRUEYKA-RHGYRFJNSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-17-14-29(18(2)16-30)25(31)13-19-12-21(27(3)4)8-11-23(19)34-24(17)15-28(5)35(32,33)22-9-6-20(26)7-10-22/h6-12,17-18,24,30H,13-16H2,1-5H3/t17-,18+,24-/m0/s1.

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

4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 524.08 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44501172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).