tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate

C28H29N3O5S — CID 10792060

About tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate

tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 10792060) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
• PubChem CID: 10792060
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
• SMILES: Cc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)OC(C)(C)C)C2=O)cc1
• InChI: InChI=1S/C28H29N3O5S/c1-19-14-16-21(17-15-19)37(34,35)30-26-27(33)31(18-24(32)36-28(2,3)4)23-13-9-8-12-22(23)25(29-26)20-10-6-5-7-11-20/h5-17,26,30H,18H2,1-4H3
• InChIKey: RWKHUBQLAFJIQJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate (CID 10792060) is tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate is Cc1ccc(S(=O)(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)OC(C)(C)C)C2=O)cc1.

What is the InChIKey of tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

The InChIKey is RWKHUBQLAFJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-19-14-16-21(17-15-19)37(34,35)30-26-27(33)31(18-24(32)36-28(2,3)4)23-13-9-8-12-22(23)25(29-26)20-10-6-5-7-11-20/h5-17,26,30H,18H2,1-4H3.

What are the key properties of tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate?

tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 519.62 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 10792060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).