2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

C26H29ClN2O6S — CID 43892856

About 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 43892856) has the molecular formula C26H29ClN2O6S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
• PubChem CID: 43892856
• Molecular Formula: C26H29ClN2O6S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
• SMILES: COc1cc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C26H29ClN2O6S/c1-18(2)35-24-12-10-19(14-25(24)34-4)16-28-26(30)17-29(22-15-20(27)11-13-23(22)33-3)36(31,32)21-8-6-5-7-9-21/h5-15,18H,16-17H2,1-4H3,(H,28,30)
• InChIKey: RPWPQNPNBQLBAW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (CID 43892856) is 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)ccc1OC(C)C.

What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?

The InChIKey is RPWPQNPNBQLBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O6S/c1-18(2)35-24-12-10-19(14-25(24)34-4)16-28-26(30)17-29(22-15-20(27)11-13-23(22)33-3)36(31,32)21-8-6-5-7-9-21/h5-15,18H,16-17H2,1-4H3,(H,28,30).

What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 533.05 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 43892856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).