2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide

C31H44FN3O6S — CID 66702889

IUPAC2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCCC3CCC(C(c4cccc(F)c4)N(C)C)CC3)C2)cc1OC
InChIInChI=1S/C31H44FN3O6S/c1-34(2)31(24-6-5-7-25(32)18-24)23-10-8-22(9-11-23)14-16-33-30(36)21-41-26-15-17-35(20-26)42(37,38)27-12-13-28(39-3)29(19-27)40-4/h5-7,12-13,18-19,22-23,26,31H,8-11,14-17,20-21H2,1-4H3,(H,33,36)
InChIKeyGWBLQYCVNASKKE-UHFFFAOYSA-N
MW605.77 g/mol
LogP4.24
Rot. Bonds13

About 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide

2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (PubChem CID 66702889) has the molecular formula C31H44FN3O6S and a molecular weight of 605.77 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
PubChem CID66702889
Molecular FormulaC31H44FN3O6S
Molecular Weight605.77 g/mol
Exact Mass605.29
IUPAC Name2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCCC3CCC(C(c4cccc(F)c4)N(C)C)CC3)C2)cc1OC
InChIInChI=1S/C31H44FN3O6S/c1-34(2)31(24-6-5-7-25(32)18-24)23-10-8-22(9-11-23)14-16-33-30(36)21-41-26-15-17-35(20-26)42(37,38)27-12-13-28(39-3)29(19-27)40-4/h5-7,12-13,18-19,22-23,26,31H,8-11,14-17,20-21H2,1-4H3,(H,33,36)
InChIKeyGWBLQYCVNASKKE-UHFFFAOYSA-N
XLogP4.24
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
CID 66702766
N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[2-[1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidin-4-yl]ethoxy]acetamide
CID 87116090
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66702679
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703212
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703170
2-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxy-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]acetamide
CID 66703001
N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
CID 66703140
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methoxy]acetamide
CID 66703515
2-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
CID 66703268
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
3-amino-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]propanamide
CID 66702807

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide (CID 66702889) is 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is COc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCCC3CCC(C(c4cccc(F)c4)N(C)C)CC3)C2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
The InChIKey is GWBLQYCVNASKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O6S/c1-34(2)31(24-6-5-7-25(32)18-24)23-10-8-22(9-11-23)14-16-33-30(36)21-41-26-15-17-35(20-26)42(37,38)27-12-13-28(39-3)29(19-27)40-4/h5-7,12-13,18-19,22-23,26,31H,8-11,14-17,20-21H2,1-4H3,(H,33,36).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide?
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide has a molecular weight of 605.77 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide is sourced from PubChem (CID 66702889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).