(2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

C20H22ClN3O5S — CID 92665389

About (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide

(2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (PubChem CID 92665389) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• PubChem CID: 92665389
• Molecular Formula: C20H22ClN3O5S
• Molecular Weight: 451.93 g/mol
• Exact Mass: 451.10
• IUPAC Name: (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
• SMILES: CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C20H22ClN3O5S/c1-12(2)10-16(19(25)22-14-6-4-13(21)5-7-14)23-30(27,28)15-8-9-17-18(11-15)29-20(26)24(17)3/h4-9,11-12,16,23H,10H2,1-3H3,(H,22,25)/t16-/m0/s1
• InChIKey: XQEXCRATFTWQIW-INIZCTEOSA-N
• XLogP: 3.12
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.93
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The IUPAC name of (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide (CID 92665389) is (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide.

What is the SMILES notation for (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The canonical SMILES for (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

The InChIKey is XQEXCRATFTWQIW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-12(2)10-16(19(25)22-14-6-4-13(21)5-7-14)23-30(27,28)15-8-9-17-18(11-15)29-20(26)24(17)3/h4-9,11-12,16,23H,10H2,1-3H3,(H,22,25)/t16-/m0/s1.

What are the key properties of (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide?

(2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide has a molecular weight of 451.93 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chlorophenyl)-4-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide is sourced from PubChem (CID 92665389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).