2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide

C25H28ClN3O6S — CID 98091890

About 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide

2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide (PubChem CID 98091890) has the molecular formula C25H28ClN3O6S and a molecular weight of 534.03 g/mol. Its IUPAC name is 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
• PubChem CID: 98091890
• Molecular Formula: C25H28ClN3O6S
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
• SMILES: O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28ClN3O6S/c26-20-8-4-1-5-17(20)12-29(13-23(30)27-18-6-2-3-7-18)25(32)15-36(33)14-24(31)28-19-9-10-21-22(11-19)35-16-34-21/h1,4-5,8-11,18H,2-3,6-7,12-16H2,(H,27,30)(H,28,31)/t36-/m1/s1
• InChIKey: LLHJRGUOLZUYLX-PSXMRANNSA-N
• XLogP: 2.84
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide?

The IUPAC name of 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide (CID 98091890) is 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide.

What is the SMILES notation for 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide?

The canonical SMILES for 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide is O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1Cl)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide?

The InChIKey is LLHJRGUOLZUYLX-PSXMRANNSA-N. The full InChI is InChI=1S/C25H28ClN3O6S/c26-20-8-4-1-5-17(20)12-29(13-23(30)27-18-6-2-3-7-18)25(32)15-36(33)14-24(31)28-19-9-10-21-22(11-19)35-16-34-21/h1,4-5,8-11,18H,2-3,6-7,12-16H2,(H,27,30)(H,28,31)/t36-/m1/s1.

What are the key properties of 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide?

2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide has a molecular weight of 534.03 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide is sourced from PubChem (CID 98091890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).