2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide

C29H27ClN4O7S — CID 59976318

About 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide

2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide (PubChem CID 59976318) has the molecular formula C29H27ClN4O7S and a molecular weight of 611.08 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide
• PubChem CID: 59976318
• Molecular Formula: C29H27ClN4O7S
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.13
• IUPAC Name: 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O
• InChI: InChI=1S/C29H27ClN4O7S/c1-18(36)14-21(17-35)31-26(37)16-34-23-11-7-6-10-22(23)27(19-8-4-3-5-9-19)32-28(29(34)38)33-42(39,40)25-15-20(30)12-13-24(25)41-2/h3-13,15,17,21,28,33H,14,16H2,1-2H3,(H,31,37)/t21-,28?/m0/s1
• InChIKey: CCZWEPYFOQDAMM-QDLLFRBVSA-N
• XLogP: 2.50
• TPSA: 151.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide?

The IUPAC name of 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide (CID 59976318) is 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide.

What is the SMILES notation for 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide?

The canonical SMILES for 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide is COc1ccc(Cl)cc1S(=O)(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](C=O)CC(C)=O)C1=O.

What is the InChIKey of 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide?

The InChIKey is CCZWEPYFOQDAMM-QDLLFRBVSA-N. The full InChI is InChI=1S/C29H27ClN4O7S/c1-18(36)14-21(17-35)31-26(37)16-34-23-11-7-6-10-22(23)27(19-8-4-3-5-9-19)32-28(29(34)38)33-42(39,40)25-15-20(30)12-13-24(25)41-2/h3-13,15,17,21,28,33H,14,16H2,1-2H3,(H,31,37)/t21-,28?/m0/s1.

What are the key properties of 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide?

2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide has a molecular weight of 611.08 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide is sourced from PubChem (CID 59976318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).