5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide

C29H28ClNO6S — CID 19450649

About 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide

5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide (PubChem CID 19450649) has the molecular formula C29H28ClNO6S and a molecular weight of 554.06 g/mol. Its IUPAC name is 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide
• PubChem CID: 19450649
• Molecular Formula: C29H28ClNO6S
• Molecular Weight: 554.06 g/mol
• Exact Mass: 553.13
• IUPAC Name: 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide
• SMILES: CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(OC)cc(S(=O)(=O)c4ccc(Cl)cc4)c3)o2)cc1
• InChI: InChI=1S/C29H28ClNO6S/c1-4-19(2)20-5-9-23(10-6-20)36-18-24-11-14-28(37-24)29(32)31-22-15-25(35-3)17-27(16-22)38(33,34)26-12-7-21(30)8-13-26/h5-17,19H,4,18H2,1-3H3,(H,31,32)
• InChIKey: VNZQQSAMHCGWPU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.06
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide?

The IUPAC name of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide (CID 19450649) is 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide is CCC(C)c1ccc(OCc2ccc(C(=O)Nc3cc(OC)cc(S(=O)(=O)c4ccc(Cl)cc4)c3)o2)cc1.

What is the InChIKey of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide?

The InChIKey is VNZQQSAMHCGWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO6S/c1-4-19(2)20-5-9-23(10-6-20)36-18-24-11-14-28(37-24)29(32)31-22-15-25(35-3)17-27(16-22)38(33,34)26-12-7-21(30)8-13-26/h5-17,19H,4,18H2,1-3H3,(H,31,32).

What are the key properties of 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide?

5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide has a molecular weight of 554.06 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-butan-2-ylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 19450649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).