2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide

C24H32N4O6S — CID 133190520

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133190520) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
• PubChem CID: 133190520
• Molecular Formula: C24H32N4O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
• SMILES: CCC(C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C24H32N4O6S/c1-4-22(27(35(3,32)33)23-15-21(28(30)31)9-8-18(23)2)24(29)25-16-19-6-5-7-20(14-19)17-26-10-12-34-13-11-26/h5-9,14-15,22H,4,10-13,16-17H2,1-3H3,(H,25,29)
• InChIKey: GPVUCHNJAQNCIU-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 122.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide?

The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide (CID 133190520) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide.

What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide?

The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide?

The InChIKey is GPVUCHNJAQNCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-4-22(27(35(3,32)33)23-15-21(28(30)31)9-8-18(23)2)24(29)25-16-19-6-5-7-20(14-19)17-26-10-12-34-13-11-26/h5-9,14-15,22H,4,10-13,16-17H2,1-3H3,(H,25,29).

What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide?

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 504.61 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133190520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).