N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide

C32H43Cl3N4O4S — CID 66703425

IUPACN-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
SMILESCN1CCN(C(c2ccccc2)C2CCC(NC(=O)COCC3CCCCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C32H43Cl3N4O4S/c1-37-15-17-38(18-16-37)31(23-7-3-2-4-8-23)24-10-12-26(13-11-24)36-30(40)22-43-21-27-9-5-6-14-39(27)44(41,42)32-28(34)19-25(33)20-29(32)35/h2-4,7-8,19-20,24,26-27,31H,5-6,9-18,21-22H2,1H3,(H,36,40)
InChIKeyJKAUDWBKIMCORM-UHFFFAOYSA-N
MW686.15 g/mol
LogP5.87
Rot. Bonds10

About N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide

N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide (PubChem CID 66703425) has the molecular formula C32H43Cl3N4O4S and a molecular weight of 686.15 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide.

Molecular Properties

Compound NameN-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
PubChem CID66703425
Molecular FormulaC32H43Cl3N4O4S
Molecular Weight686.15 g/mol
Exact Mass684.21
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
SMILESCN1CCN(C(c2ccccc2)C2CCC(NC(=O)COCC3CCCCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)CC1
InChIInChI=1S/C32H43Cl3N4O4S/c1-37-15-17-38(18-16-37)31(23-7-3-2-4-8-23)24-10-12-26(13-11-24)36-30(40)22-43-21-27-9-5-6-14-39(27)44(41,42)32-28(34)19-25(33)20-29(32)35/h2-4,7-8,19-20,24,26-27,31H,5-6,9-18,21-22H2,1H3,(H,36,40)
InChIKeyJKAUDWBKIMCORM-UHFFFAOYSA-N
XLogP5.87
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.15
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide (CID 66703425) is N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide.
What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide is CN1CCN(C(c2ccccc2)C2CCC(NC(=O)COCC3CCCCN3S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)CC1.
What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
The InChIKey is JKAUDWBKIMCORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl3N4O4S/c1-37-15-17-38(18-16-37)31(23-7-3-2-4-8-23)24-10-12-26(13-11-24)36-30(40)22-43-21-27-9-5-6-14-39(27)44(41,42)32-28(34)19-25(33)20-29(32)35/h2-4,7-8,19-20,24,26-27,31H,5-6,9-18,21-22H2,1H3,(H,36,40).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide?
N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide has a molecular weight of 686.15 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpiperazin-1-yl)-phenylmethyl]cyclohexyl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-2-yl]methoxy]acetamide is sourced from PubChem (CID 66703425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).