N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H35N5O5S — CID 118077230

About N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077230) has the molecular formula C33H35N5O5S and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118077230
• Molecular Formula: C33H35N5O5S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.24
• IUPAC Name: N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C33H35N5O5S/c1-21-13-14-24-9-5-6-10-27(24)28(21)19-37-30-11-7-8-12-31(30)38(20-29(33(37)41)36-32(40)22(2)34-4)44(42,43)26-17-15-25(16-18-26)35-23(3)39/h5-18,22,29,34H,19-20H2,1-4H3,(H,35,39)(H,36,40)
• InChIKey: ZHJFFSZYMNJXMF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077230) is N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is ZHJFFSZYMNJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O5S/c1-21-13-14-24-9-5-6-10-27(24)28(21)19-37-30-11-7-8-12-31(30)38(20-29(33(37)41)36-32(40)22(2)34-4)44(42,43)26-17-15-25(16-18-26)35-23(3)39/h5-18,22,29,34H,19-20H2,1-4H3,(H,35,39)(H,36,40).

What are the key properties of N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 613.74 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetamidophenyl)sulfonyl-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).