2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

C30H40Cl2FN3O4S — CID 66702706

IUPAC2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H40Cl2FN3O4S/c1-35(2)30(23-10-12-24(33)13-11-23)22-8-6-21(7-9-22)18-34-29(37)20-40-19-25-5-3-4-16-36(25)41(38,39)26-14-15-27(31)28(32)17-26/h10-15,17,21-22,25,30H,3-9,16,18-20H2,1-2H3,(H,34,37)
InChIKeyHIKBUVOYHNBTKI-UHFFFAOYSA-N
MW628.64 g/mol
LogP5.92
Rot. Bonds11

About 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702706) has the molecular formula C30H40Cl2FN3O4S and a molecular weight of 628.64 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702706
Molecular FormulaC30H40Cl2FN3O4S
Molecular Weight628.64 g/mol
Exact Mass627.21
IUPAC Name2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H40Cl2FN3O4S/c1-35(2)30(23-10-12-24(33)13-11-23)22-8-6-21(7-9-22)18-34-29(37)20-40-19-25-5-3-4-16-36(25)41(38,39)26-14-15-27(31)28(32)17-26/h10-15,17,21-22,25,30H,3-9,16,18-20H2,1-2H3,(H,34,37)
InChIKeyHIKBUVOYHNBTKI-UHFFFAOYSA-N
XLogP5.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702706) is 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is HIKBUVOYHNBTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2FN3O4S/c1-35(2)30(23-10-12-24(33)13-11-23)22-8-6-21(7-9-22)18-34-29(37)20-40-19-25-5-3-4-16-36(25)41(38,39)26-14-15-27(31)28(32)17-26/h10-15,17,21-22,25,30H,3-9,16,18-20H2,1-2H3,(H,34,37).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 628.64 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).