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

C27H34N4O5S — CID 10119084

IUPAC2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)cc1)C(C(=O)NC)C(C)C
InChIInChI=1S/C27H34N4O5S/c1-6-9-25(32)31(26(18(2)3)27(33)28-5)17-20-12-14-21(15-13-20)22-10-7-8-11-23(22)37(34,35)30-24-16-19(4)29-36-24/h7-8,10-16,18,26,30H,6,9,17H2,1-5H3,(H,28,33)
InChIKeyJKWCKDCMCKSKOA-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.35
Rot. Bonds11

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

2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide (PubChem CID 10119084) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
PubChem CID10119084
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)cc1)C(C(=O)NC)C(C)C
InChIInChI=1S/C27H34N4O5S/c1-6-9-25(32)31(26(18(2)3)27(33)28-5)17-20-12-14-21(15-13-20)22-10-7-8-11-23(22)37(34,35)30-24-16-19(4)29-36-24/h7-8,10-16,18,26,30H,6,9,17H2,1-5H3,(H,28,33)
InChIKeyJKWCKDCMCKSKOA-UHFFFAOYSA-N
XLogP4.35
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide (CID 10119084) is 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)cc1)C(C(=O)NC)C(C)C.
What is the InChIKey of 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
The InChIKey is JKWCKDCMCKSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-6-9-25(32)31(26(18(2)3)27(33)28-5)17-20-12-14-21(15-13-20)22-10-7-8-11-23(22)37(34,35)30-24-16-19(4)29-36-24/h7-8,10-16,18,26,30H,6,9,17H2,1-5H3,(H,28,33).
What are the key properties of 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide?
2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide has a molecular weight of 526.66 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butanoyl-[[4-[2-[(3-methyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 10119084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).