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

C29H37ClN4O5S — CID 91494914

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

2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide (PubChem CID 91494914) has the molecular formula C29H37ClN4O5S and a molecular weight of 589.16 g/mol. Its IUPAC name is 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
• PubChem CID: 91494914
• Molecular Formula: C29H37ClN4O5S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.22
• IUPAC Name: 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide
• SMILES: CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2Cl)cc1)C(C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C29H37ClN4O5S/c1-7-10-25(35)34(27(18(2)3)29(36)31-19(4)5)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)40(37,38)33-28-26(30)20(6)39-32-28/h8-9,11-16,18-19,27H,7,10,17H2,1-6H3,(H,31,36)(H,32,33)
• InChIKey: ASRQUTJKDLIRKD-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide (CID 91494914) is 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide is CCCC(=O)N(Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2Cl)cc1)C(C(=O)NC(C)C)C(C)C.

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

The InChIKey is ASRQUTJKDLIRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5S/c1-7-10-25(35)34(27(18(2)3)29(36)31-19(4)5)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)40(37,38)33-28-26(30)20(6)39-32-28/h8-9,11-16,18-19,27H,7,10,17H2,1-6H3,(H,31,36)(H,32,33).

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

2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 589.16 g/mol, XLogP of 5.78, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butanoyl-[[4-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]amino]-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 91494914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).