N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide

C30H35N3O7S — CID 42773235

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide (PubChem CID 42773235) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
• PubChem CID: 42773235
• Molecular Formula: C30H35N3O7S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)S(=O)(=O)/C=C/c2ccccc2)o1
• InChI: InChI=1S/C30H35N3O7S/c1-24-7-9-27(40-24)21-32(20-26-8-10-28-29(19-26)39-23-38-28)30(34)22-33(13-12-31-14-16-37-17-15-31)41(35,36)18-11-25-5-3-2-4-6-25/h2-11,18-19H,12-17,20-23H2,1H3/b18-11+
• InChIKey: NKHHPDQDCXJLRL-WOJGMQOQSA-N
• XLogP: 3.48
• TPSA: 101.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide (CID 42773235) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)S(=O)(=O)/C=C/c2ccccc2)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?

The InChIKey is NKHHPDQDCXJLRL-WOJGMQOQSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-24-7-9-27(40-24)21-32(20-26-8-10-28-29(19-26)39-23-38-28)30(34)22-33(13-12-31-14-16-37-17-15-31)41(35,36)18-11-25-5-3-2-4-6-25/h2-11,18-19H,12-17,20-23H2,1H3/b18-11+.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide has a molecular weight of 581.69 g/mol, XLogP of 3.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide is sourced from PubChem (CID 42773235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).