(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

C50H64N4O9S3 — CID 157156652

About (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 157156652) has the molecular formula C50H64N4O9S3 and a molecular weight of 961.28 g/mol. Its IUPAC name is (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

• Compound Name: (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
• PubChem CID: 157156652
• Molecular Formula: C50H64N4O9S3
• Molecular Weight: 961.28 g/mol
• Exact Mass: 960.38
• IUPAC Name: (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
• SMILES: CCC1COc2cc(C(=O)OC)ccc2CN1c1ccccc1.CC[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccc1.CC[C@H]1COc2cc(C(=O)OC)ccc2CN1.S.S.S
• InChI: InChI=1S/C19H21NO3.C18H20N2O3.C13H17NO3.3H2S/c1-3-16-13-23-18-11-14(19(21)22-2)9-10-15(18)12-20(16)17-7-5-4-6-8-17;1-2-15-12-23-17-10-13(18(21)19-22)8-9-14(17)11-20(15)16-6-4-3-5-7-16;1-3-11-8-17-12-6-9(13(15)16-2)4-5-10(12)7-14-11;;;/h4-11,16H,3,12-13H2,1-2H3;3-10,15,22H,2,11-12H2,1H3,(H,19,21);4-6,11,14H,3,7-8H2,1-2H3;3*1H2/t;15-;11-;;;/m.00.../s1
• InChIKey: ALWQRKYQQPPBEC-NJPOSFEKSA-N
• XLogP: 8.71
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.28
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?

The IUPAC name of (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (CID 157156652) is (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.

What is the SMILES notation for (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?

The canonical SMILES for (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is CCC1COc2cc(C(=O)OC)ccc2CN1c1ccccc1.CC[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccc1.CC[C@H]1COc2cc(C(=O)OC)ccc2CN1.S.S.S.

What is the InChIKey of (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?

The InChIKey is ALWQRKYQQPPBEC-NJPOSFEKSA-N. The full InChI is InChI=1S/C19H21NO3.C18H20N2O3.C13H17NO3.3H2S/c1-3-16-13-23-18-11-14(19(21)22-2)9-10-15(18)12-20(16)17-7-5-4-6-8-17;1-2-15-12-23-17-10-13(18(21)19-22)8-9-14(17)11-20(15)16-6-4-3-5-7-16;1-3-11-8-17-12-6-9(13(15)16-2)4-5-10(12)7-14-11;;;/h4-11,16H,3,12-13H2,1-2H3;3-10,15,22H,2,11-12H2,1H3,(H,19,21);4-6,11,14H,3,7-8H2,1-2H3;3*1H2/t;15-;11-;;;/m.00.../s1.

What are the key properties of (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?

(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 961.28 g/mol, XLogP of 8.71, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 157156652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).