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

C31H42Cl2FN3O4S — CID 66702740

IUPAC2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CCNC(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H42Cl2FN3O4S/c1-36(2)31(24-6-5-7-25(34)18-24)23-11-9-22(10-12-23)15-16-35-30(38)21-41-20-26-8-3-4-17-37(26)42(39,40)27-13-14-28(32)29(33)19-27/h5-7,13-14,18-19,22-23,26,31H,3-4,8-12,15-17,20-21H2,1-2H3,(H,35,38)
InChIKeyNVPFKHZSMDURSZ-UHFFFAOYSA-N
MW642.67 g/mol
LogP6.31
Rot. Bonds12

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

2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (PubChem CID 66702740) has the molecular formula C31H42Cl2FN3O4S and a molecular weight of 642.67 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
PubChem CID66702740
Molecular FormulaC31H42Cl2FN3O4S
Molecular Weight642.67 g/mol
Exact Mass641.23
IUPAC Name2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CCNC(=O)COCC2CCCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H42Cl2FN3O4S/c1-36(2)31(24-6-5-7-25(34)18-24)23-11-9-22(10-12-23)15-16-35-30(38)21-41-20-26-8-3-4-17-37(26)42(39,40)27-13-14-28(32)29(33)19-27/h5-7,13-14,18-19,22-23,26,31H,3-4,8-12,15-17,20-21H2,1-2H3,(H,35,38)
InChIKeyNVPFKHZSMDURSZ-UHFFFAOYSA-N
XLogP6.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 56.31
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-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (CID 66702740) is 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(CCNC(=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-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The InChIKey is NVPFKHZSMDURSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2FN3O4S/c1-36(2)31(24-6-5-7-25(34)18-24)23-11-9-22(10-12-23)15-16-35-30(38)21-41-20-26-8-3-4-17-37(26)42(39,40)27-13-14-28(32)29(33)19-27/h5-7,13-14,18-19,22-23,26,31H,3-4,8-12,15-17,20-21H2,1-2H3,(H,35,38).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide has a molecular weight of 642.67 g/mol, XLogP of 6.31, 12 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-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is sourced from PubChem (CID 66702740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).