2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide

C35H51N3O5S — CID 66702840

IUPAC2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(CCc4ccccc4)N4CCCC4)CC3)C2)c(C)c1
InChIInChI=1S/C35H51N3O5S/c1-26-21-32(42-3)22-27(2)35(26)44(40,41)38-20-17-31(24-38)43-25-34(39)36-23-29-11-14-30(15-12-29)33(37-18-7-8-19-37)16-13-28-9-5-4-6-10-28/h4-6,9-10,21-22,29-31,33H,7-8,11-20,23-25H2,1-3H3,(H,36,39)
InChIKeyQUNFRRUYDFKLLE-UHFFFAOYSA-N
MW625.88 g/mol
LogP5.11
Rot. Bonds13

About 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide

2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide (PubChem CID 66702840) has the molecular formula C35H51N3O5S and a molecular weight of 625.88 g/mol. Its IUPAC name is 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
PubChem CID66702840
Molecular FormulaC35H51N3O5S
Molecular Weight625.88 g/mol
Exact Mass625.35
IUPAC Name2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(CCc4ccccc4)N4CCCC4)CC3)C2)c(C)c1
InChIInChI=1S/C35H51N3O5S/c1-26-21-32(42-3)22-27(2)35(26)44(40,41)38-20-17-31(24-38)43-25-34(39)36-23-29-11-14-30(15-12-29)33(37-18-7-8-19-37)16-13-28-9-5-4-6-10-28/h4-6,9-10,21-22,29-31,33H,7-8,11-20,23-25H2,1-3H3,(H,36,39)
InChIKeyQUNFRRUYDFKLLE-UHFFFAOYSA-N
XLogP5.11
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-N-[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]acetamide
CID 66703124
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
CID 66702967
N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703212
2-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]acetamide
CID 66702766
N-[2-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]ethyl]-2-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66703170
1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-ol
CID 55130191
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-[[4-(2-phenylethyl)-4-pyrrolidin-1-ylcyclohexyl]methyl]propanamide
CID 90906766
1-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 119978472
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-(1-morpholin-4-yl-3-phenylpropyl)cyclohexyl]methyl]acetamide
CID 66703322
N-[[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-2-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]oxyacetamide
CID 66702679
2-[2-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]ethoxy]-N-[4-(3-phenyl-1-piperidin-1-ylpropyl)cyclohexyl]acetamide
CID 66703418
N-benzyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 4215035

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide (CID 66702840) is 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N2CCC(OCC(=O)NCC3CCC(C(CCc4ccccc4)N4CCCC4)CC3)C2)c(C)c1.
What is the InChIKey of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide?
The InChIKey is QUNFRRUYDFKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O5S/c1-26-21-32(42-3)22-27(2)35(26)44(40,41)38-20-17-31(24-38)43-25-34(39)36-23-29-11-14-30(15-12-29)33(37-18-7-8-19-37)16-13-28-9-5-4-6-10-28/h4-6,9-10,21-22,29-31,33H,7-8,11-20,23-25H2,1-3H3,(H,36,39).
What are the key properties of 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide?
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide has a molecular weight of 625.88 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]oxy-N-[[4-(3-phenyl-1-pyrrolidin-1-ylpropyl)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).