N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C35H42ClN5O6S — CID 67165058

About N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 67165058) has the molecular formula C35H42ClN5O6S and a molecular weight of 696.27 g/mol. Its IUPAC name is N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 67165058
• Molecular Formula: C35H42ClN5O6S
• Molecular Weight: 696.27 g/mol
• Exact Mass: 695.25
• IUPAC Name: N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• SMILES: CCOc1ccccc1C1(NC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(C)cc2OC)c2ccc(Cl)cc21
• InChI: InChI=1S/C35H42ClN5O6S/c1-5-47-30-9-7-6-8-27(30)35(37-34(43)40-20-18-39(19-21-40)26-14-16-38(3)17-15-26)28-23-25(36)11-12-29(28)41(33(35)42)48(44,45)32-13-10-24(2)22-31(32)46-4/h6-13,22-23,26H,5,14-21H2,1-4H3,(H,37,43)
• InChIKey: QBHVALMIZSEBLK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.27
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 67165058) is N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CCOc1ccccc1C1(NC(=O)N2CCN(C3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(C)cc2OC)c2ccc(Cl)cc21.

What is the InChIKey of N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The InChIKey is QBHVALMIZSEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O6S/c1-5-47-30-9-7-6-8-27(30)35(37-34(43)40-20-18-39(19-21-40)26-14-16-38(3)17-15-26)28-23-25(36)11-12-29(28)41(33(35)42)48(44,45)32-13-10-24(2)22-31(32)46-4/h6-13,22-23,26H,5,14-21H2,1-4H3,(H,37,43).

What are the key properties of N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 696.27 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-(2-ethoxyphenyl)-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 67165058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).