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

C32H47N3O6S — CID 66702766

IUPAC2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(CCc4ccccc4)N(C)C)CC3)C2)cc1OC
InChIInChI=1S/C32H47N3O6S/c1-34(2)29(16-12-24-8-6-5-7-9-24)26-13-10-25(11-14-26)21-33-32(36)23-41-27-18-19-35(22-27)42(37,38)28-15-17-30(39-3)31(20-28)40-4/h5-9,15,17,20,25-27,29H,10-14,16,18-19,21-23H2,1-4H3,(H,33,36)
InChIKeyWIFMUUYNUCVNFX-UHFFFAOYSA-N
MW601.81 g/mol
LogP3.97
Rot. Bonds14

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

2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide (PubChem CID 66702766) has the molecular formula C32H47N3O6S and a molecular weight of 601.81 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
PubChem CID66702766
Molecular FormulaC32H47N3O6S
Molecular Weight601.81 g/mol
Exact Mass601.32
IUPAC Name2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(CCc4ccccc4)N(C)C)CC3)C2)cc1OC
InChIInChI=1S/C32H47N3O6S/c1-34(2)29(16-12-24-8-6-5-7-9-24)26-13-10-25(11-14-26)21-33-32(36)23-41-27-18-19-35(22-27)42(37,38)28-15-17-30(39-3)31(20-28)40-4/h5-9,15,17,20,25-27,29H,10-14,16,18-19,21-23H2,1-4H3,(H,33,36)
InChIKeyWIFMUUYNUCVNFX-UHFFFAOYSA-N
XLogP3.97
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]acetamide
CID 66702889
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
CID 66702840
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-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[ethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]ethoxy]acetamide
CID 87115863
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
1-(3,4-dichlorophenyl)sulfonyl-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2,3-dihydroindole-2-carboxamide
CID 25106887
4-(3,4-dimethoxyphenyl)sulfonyl-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 46486034
N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-2-[2-[methyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]ethoxy]acetamide
CID 66703044
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
CID 171593389

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide (CID 66702766) is 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide is COc1ccc(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(CCc4ccccc4)N(C)C)CC3)C2)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide?
The InChIKey is WIFMUUYNUCVNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6S/c1-34(2)29(16-12-24-8-6-5-7-9-24)26-13-10-25(11-14-26)21-33-32(36)23-41-27-18-19-35(22-27)42(37,38)28-15-17-30(39-3)31(20-28)40-4/h5-9,15,17,20,25-27,29H,10-14,16,18-19,21-23H2,1-4H3,(H,33,36).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide?
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide has a molecular weight of 601.81 g/mol, XLogP of 3.97, 14 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-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).