2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide

C26H28F3N3O6S — CID 98092071

About 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide

2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide (PubChem CID 98092071) has the molecular formula C26H28F3N3O6S and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
• PubChem CID: 98092071
• Molecular Formula: C26H28F3N3O6S
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide
• SMILES: O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28F3N3O6S/c27-26(28,29)17-5-4-8-20(11-17)32(13-23(33)30-18-6-2-1-3-7-18)25(35)15-39(36)14-24(34)31-19-9-10-21-22(12-19)38-16-37-21/h4-5,8-12,18H,1-3,6-7,13-16H2,(H,30,33)(H,31,34)/t39-/m1/s1
• InChIKey: ZZFSXJHOJJWTPR-LDLOPFEMSA-N
• XLogP: 3.60
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?

The IUPAC name of 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide (CID 98092071) is 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?

The canonical SMILES for 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide is O=C(C[S@@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?

The InChIKey is ZZFSXJHOJJWTPR-LDLOPFEMSA-N. The full InChI is InChI=1S/C26H28F3N3O6S/c27-26(28,29)17-5-4-8-20(11-17)32(13-23(33)30-18-6-2-1-3-7-18)25(35)15-39(36)14-24(34)31-19-9-10-21-22(12-19)38-16-37-21/h4-5,8-12,18H,1-3,6-7,13-16H2,(H,30,33)(H,31,34)/t39-/m1/s1.

What are the key properties of 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide?

2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide has a molecular weight of 567.59 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]-N-cyclohexylacetamide is sourced from PubChem (CID 98092071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).