2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide

C31H42N4O6S — CID 20757750

About 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide

2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide (PubChem CID 20757750) has the molecular formula C31H42N4O6S and a molecular weight of 598.77 g/mol. Its IUPAC name is 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide.

Molecular Properties

• Compound Name: 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide
• PubChem CID: 20757750
• Molecular Formula: C31H42N4O6S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide
• SMILES: CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1)C(C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C31H42N4O6S/c1-9-12-28(36)35(29(20(2)3)31(37)34(6)7)18-23-15-16-25(24(17-23)19-40-8)26-13-10-11-14-27(26)42(38,39)33-30-21(4)22(5)32-41-30/h10-11,13-17,20,29,33H,9,12,18-19H2,1-8H3
• InChIKey: KZZJZUXBHJAHCN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 122.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide?

The IUPAC name of 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide (CID 20757750) is 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide.

What is the SMILES notation for 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide?

The canonical SMILES for 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1)C(C(=O)N(C)C)C(C)C.

What is the InChIKey of 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide?

The InChIKey is KZZJZUXBHJAHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6S/c1-9-12-28(36)35(29(20(2)3)31(37)34(6)7)18-23-15-16-25(24(17-23)19-40-8)26-13-10-11-14-27(26)42(38,39)33-30-21(4)22(5)32-41-30/h10-11,13-17,20,29,33H,9,12,18-19H2,1-8H3.

What are the key properties of 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide?

2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide has a molecular weight of 598.77 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butanoyl-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-(methoxymethyl)phenyl]methyl]amino]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 20757750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).