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

C29H38Cl2FN3O4S — CID 66702995

IUPAC2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCC2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2FN3O4S/c1-34(2)29(22-9-11-23(32)12-10-22)21-7-5-20(6-8-21)17-33-28(36)19-39-18-24-4-3-15-35(24)40(37,38)25-13-14-26(30)27(31)16-25/h9-14,16,20-21,24,29H,3-8,15,17-19H2,1-2H3,(H,33,36)
InChIKeyOGCHLXREXRWHFQ-UHFFFAOYSA-N
MW614.61 g/mol
LogP5.53
Rot. Bonds11

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

2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702995) has the molecular formula C29H38Cl2FN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702995
Molecular FormulaC29H38Cl2FN3O4S
Molecular Weight614.61 g/mol
Exact Mass613.19
IUPAC Name2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCC2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C29H38Cl2FN3O4S/c1-34(2)29(22-9-11-23(32)12-10-22)21-7-5-20(6-8-21)17-33-28(36)19-39-18-24-4-3-15-35(24)40(37,38)25-13-14-26(30)27(31)16-25/h9-14,16,20-21,24,29H,3-8,15,17-19H2,1-2H3,(H,33,36)
InChIKeyOGCHLXREXRWHFQ-UHFFFAOYSA-N
XLogP5.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.53
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)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702995) is 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(CNC(=O)COCC2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is OGCHLXREXRWHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2FN3O4S/c1-34(2)29(22-9-11-23(32)12-10-22)21-7-5-20(6-8-21)17-33-28(36)19-39-18-24-4-3-15-35(24)40(37,38)25-13-14-26(30)27(31)16-25/h9-14,16,20-21,24,29H,3-8,15,17-19H2,1-2H3,(H,33,36).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 614.61 g/mol, XLogP of 5.53, 11 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)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).