4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide

C24H29N3O7S — CID 69202458

About 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide

4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide (PubChem CID 69202458) has the molecular formula C24H29N3O7S and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide
• PubChem CID: 69202458
• Molecular Formula: C24H29N3O7S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide
• SMILES: CS(=O)(=O)n1c(=O)oc2ccc(OC[C@@H](O)CNC3CCC(c4ccc(C(N)=O)cc4)CC3)cc21
• InChI: InChI=1S/C24H29N3O7S/c1-35(31,32)27-21-12-20(10-11-22(21)34-24(27)30)33-14-19(28)13-26-18-8-6-16(7-9-18)15-2-4-17(5-3-15)23(25)29/h2-5,10-12,16,18-19,26,28H,6-9,13-14H2,1H3,(H2,25,29)/t16?,18?,19-/m0/s1
• InChIKey: ZTVRCQZYNJHMHE-KVZIAJEVSA-N
• XLogP: 1.56
• TPSA: 153.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide?

The IUPAC name of 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide (CID 69202458) is 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide.

What is the SMILES notation for 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide?

The canonical SMILES for 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide is CS(=O)(=O)n1c(=O)oc2ccc(OC[C@@H](O)CNC3CCC(c4ccc(C(N)=O)cc4)CC3)cc21.

What is the InChIKey of 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide?

The InChIKey is ZTVRCQZYNJHMHE-KVZIAJEVSA-N. The full InChI is InChI=1S/C24H29N3O7S/c1-35(31,32)27-21-12-20(10-11-22(21)34-24(27)30)33-14-19(28)13-26-18-8-6-16(7-9-18)15-2-4-17(5-3-15)23(25)29/h2-5,10-12,16,18-19,26,28H,6-9,13-14H2,1H3,(H2,25,29)/t16?,18?,19-/m0/s1.

What are the key properties of 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide?

4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide has a molecular weight of 503.58 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 69202458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).