2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide

C27H31N3O8S — CID 98092088

About 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide

2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide (PubChem CID 98092088) has the molecular formula C27H31N3O8S and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
• PubChem CID: 98092088
• Molecular Formula: C27H31N3O8S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.18
• IUPAC Name: 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide
• SMILES: O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H31N3O8S/c31-25(28-18-4-2-1-3-5-18)14-30(20-7-9-21-24(13-20)36-11-10-35-21)27(33)16-39(34)15-26(32)29-19-6-8-22-23(12-19)38-17-37-22/h6-9,12-13,18H,1-5,10-11,14-17H2,(H,28,31)(H,29,32)/t39-/m0/s1
• InChIKey: OOHRHZKKFIFDBW-KDXMTYKHSA-N
• XLogP: 2.36
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide?

The IUPAC name of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide (CID 98092088) is 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide?

The canonical SMILES for 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide is O=C(C[S@](=O)CC(=O)N(CC(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide?

The InChIKey is OOHRHZKKFIFDBW-KDXMTYKHSA-N. The full InChI is InChI=1S/C27H31N3O8S/c31-25(28-18-4-2-1-3-5-18)14-30(20-7-9-21-24(13-20)36-11-10-35-21)27(33)16-39(34)15-26(32)29-19-6-8-22-23(12-19)38-17-37-22/h6-9,12-13,18H,1-5,10-11,14-17H2,(H,28,31)(H,29,32)/t39-/m0/s1.

What are the key properties of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide?

2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide has a molecular weight of 557.63 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexylacetamide is sourced from PubChem (CID 98092088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).