N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide

C26H27ClFN3O4S — CID 98374220

About N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide

N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 98374220) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
• PubChem CID: 98374220
• Molecular Formula: C26H27ClFN3O4S
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
• SMILES: COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)ccc1F
• InChI: InChI=1S/C26H27ClFN3O4S/c1-17-5-4-6-20(13-17)31-12-11-30(16-18(31)2)36(33,34)21-8-9-23(28)22(15-21)26(32)29-24-14-19(27)7-10-25(24)35-3/h4-10,13-15,18H,11-12,16H2,1-3H3,(H,29,32)/t18-/m1/s1
• InChIKey: FIHFGEQSOBKFJB-GOSISDBHSA-N
• XLogP: 4.95
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide (CID 98374220) is N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide is COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)ccc1F.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?

The InChIKey is FIHFGEQSOBKFJB-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-17-5-4-6-20(13-17)31-12-11-30(16-18(31)2)36(33,34)21-8-9-23(28)22(15-21)26(32)29-24-14-19(27)7-10-25(24)35-3/h4-10,13-15,18H,11-12,16H2,1-3H3,(H,29,32)/t18-/m1/s1.

What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?

N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 532.04 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-fluoro-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 98374220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).