2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide

C30H39Cl2F3N4O4S — CID 66702769

About 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide

2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide (PubChem CID 66702769) has the molecular formula C30H39Cl2F3N4O4S and a molecular weight of 679.63 g/mol. Its IUPAC name is 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide
• PubChem CID: 66702769
• Molecular Formula: C30H39Cl2F3N4O4S
• Molecular Weight: 679.63 g/mol
• Exact Mass: 678.20
• IUPAC Name: 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide
• SMILES: CN1CCN(C(c2ccccc2)C2CCC(NC(=O)COCCN(C)S(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)CC2)CC1
• InChI: InChI=1S/C30H39Cl2F3N4O4S/c1-37-12-14-39(15-13-37)28(21-6-4-3-5-7-21)22-8-10-24(11-9-22)36-27(40)20-43-17-16-38(2)44(41,42)29-25(31)18-23(19-26(29)32)30(33,34)35/h3-7,18-19,22,24,28H,8-17,20H2,1-2H3,(H,36,40)
• InChIKey: BRFXLKGUZCQMGC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide?

The IUPAC name of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide (CID 66702769) is 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide.

What is the SMILES notation for 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide?

The canonical SMILES for 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide is CN1CCN(C(c2ccccc2)C2CCC(NC(=O)COCCN(C)S(=O)(=O)c3c(Cl)cc(C(F)(F)F)cc3Cl)CC2)CC1.

What is the InChIKey of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide?

The InChIKey is BRFXLKGUZCQMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2F3N4O4S/c1-37-12-14-39(15-13-37)28(21-6-4-3-5-7-21)22-8-10-24(11-9-22)36-27(40)20-43-17-16-38(2)44(41,42)29-25(31)18-23(19-26(29)32)30(33,34)35/h3-7,18-19,22,24,28H,8-17,20H2,1-2H3,(H,36,40).

What are the key properties of 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide?

2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide has a molecular weight of 679.63 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]ethoxy]-N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]acetamide is sourced from PubChem (CID 66702769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).