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

C26H31ClN4O4S — CID 118077108

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

2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 118077108) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
• PubChem CID: 118077108
• Molecular Formula: C26H31ClN4O4S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.18
• IUPAC Name: 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(S(C)(=O)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C26H30N4O4S.ClH/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-29-23-11-7-8-12-24(23)30(35(4,33)34)16-22(26(29)32)28-25(31)18(2)27-3;/h5-14,18,22,27H,15-16H2,1-4H3,(H,28,31);1H
• InChIKey: QBUAXAWQBAYSLE-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 118077108) is 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

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

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

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

The InChIKey is QBUAXAWQBAYSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S.ClH/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-29-23-11-7-8-12-24(23)30(35(4,33)34)16-22(26(29)32)28-25(31)18(2)27-3;/h5-14,18,22,27H,15-16H2,1-4H3,(H,28,31);1H.

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

2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 531.08 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 118077108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).