2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

C30H42FN3O4S — CID 66702628

IUPAC2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COCC2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C30H42FN3O4S/c1-33(2)30(26-9-6-10-27(31)18-26)25-15-13-23(14-16-25)19-32-29(35)22-38-21-24-8-7-17-34(20-24)39(36,37)28-11-4-3-5-12-28/h3-6,9-12,18,23-25,30H,7-8,13-17,19-22H2,1-2H3,(H,32,35)
InChIKeyRRHXUJUNVVRRHW-UHFFFAOYSA-N
MW559.75 g/mol
LogP4.47
Rot. Bonds11

About 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702628) has the molecular formula C30H42FN3O4S and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702628
Molecular FormulaC30H42FN3O4S
Molecular Weight559.75 g/mol
Exact Mass559.29
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COCC2CCCN(S(=O)(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C30H42FN3O4S/c1-33(2)30(26-9-6-10-27(31)18-26)25-15-13-23(14-16-25)19-32-29(35)22-38-21-24-8-7-17-34(20-24)39(36,37)28-11-4-3-5-12-28/h3-6,9-12,18,23-25,30H,7-8,13-17,19-22H2,1-2H3,(H,32,35)
InChIKeyRRHXUJUNVVRRHW-UHFFFAOYSA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702628) is 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COCC2CCCN(S(=O)(=O)c3ccccc3)C2)CC1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is RRHXUJUNVVRRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O4S/c1-33(2)30(26-9-6-10-27(31)18-26)25-15-13-23(14-16-25)19-32-29(35)22-38-21-24-8-7-17-34(20-24)39(36,37)28-11-4-3-5-12-28/h3-6,9-12,18,23-25,30H,7-8,13-17,19-22H2,1-2H3,(H,32,35).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 559.75 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-3-yl]methoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).