N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide

C17H27N3O4S — CID 91923095

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)cc1
InChIInChI=1S/C17H27N3O4S/c1-5-24-15-8-6-13(7-9-15)17(21)18-16-12-20(25(4,22)23)11-14(16)10-19(2)3/h6-9,14,16H,5,10-12H2,1-4H3,(H,18,21)/t14-,16-/m1/s1
InChIKeyYZIPKZYYNJPXKV-GDBMZVCRSA-N
MW369.49 g/mol
LogP0.64
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide (PubChem CID 91923095) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide
PubChem CID91923095
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)cc1
InChIInChI=1S/C17H27N3O4S/c1-5-24-15-8-6-13(7-9-15)17(21)18-16-12-20(25(4,22)23)11-14(16)10-19(2)3/h6-9,14,16H,5,10-12H2,1-4H3,(H,18,21)/t14-,16-/m1/s1
InChIKeyYZIPKZYYNJPXKV-GDBMZVCRSA-N
XLogP0.64
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]furan-3-carboxamide
CID 91923090
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91923125
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213
4-ethoxy-N-[2-(hydroxymethyl)cyclopentyl]benzamide
CID 103751428
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethoxybenzamide
CID 98736172
N-[2-(chloromethyl)cyclopentyl]-4-ethoxybenzamide
CID 106365883
N-[2-[(dimethylamino)methyl]cyclohexyl]-4-methoxybenzamide
CID 110279273
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(1R,2R)-2-methylcyclohexyl]benzamide
CID 9164413
1-methyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-4-carboxamide
CID 72927676
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 9164416
4-ethoxy-N-[1-[4-(methanesulfonamido)benzoyl]piperidin-4-yl]benzamide
CID 108551873

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide (CID 91923095) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)cc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide?
The InChIKey is YZIPKZYYNJPXKV-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-5-24-15-8-6-13(7-9-15)17(21)18-16-12-20(25(4,22)23)11-14(16)10-19(2)3/h6-9,14,16H,5,10-12H2,1-4H3,(H,18,21)/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide has a molecular weight of 369.49 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-4-ethoxybenzamide is sourced from PubChem (CID 91923095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).