2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide

C27H33BrN2O6S — CID 4570482

About 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide

2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4570482) has the molecular formula C27H33BrN2O6S and a molecular weight of 593.54 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 4570482
• Molecular Formula: C27H33BrN2O6S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 592.12
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H33BrN2O6S/c1-5-20(2)30(37(32,33)24-11-9-22(28)10-12-24)19-27(31)29(18-23-7-6-16-36-23)15-14-21-8-13-25(34-3)26(17-21)35-4/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3
• InChIKey: CBGCUCBCHOMHRB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide (CID 4570482) is 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is CBGCUCBCHOMHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O6S/c1-5-20(2)30(37(32,33)24-11-9-22(28)10-12-24)19-27(31)29(18-23-7-6-16-36-23)15-14-21-8-13-25(34-3)26(17-21)35-4/h6-13,16-17,20H,5,14-15,18-19H2,1-4H3.

What are the key properties of 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide?

2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 593.54 g/mol, XLogP of 5.12, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-butan-2-ylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4570482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).