N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide

C16H32N4O3S — CID 91911020

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CC1CCN(C)CC1
InChIInChI=1S/C16H32N4O3S/c1-18(2)10-14-11-20(24(4,22)23)12-15(14)17-16(21)9-13-5-7-19(3)8-6-13/h13-15H,5-12H2,1-4H3,(H,17,21)/t14-,15-/m1/s1
InChIKeyBDNUBOBNVHPHQG-HUUCEWRRSA-N
MW360.52 g/mol
LogP-0.34
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide (PubChem CID 91911020) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
PubChem CID91911020
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CC1CCN(C)CC1
InChIInChI=1S/C16H32N4O3S/c1-18(2)10-14-11-20(24(4,22)23)12-15(14)17-16(21)9-13-5-7-19(3)8-6-13/h13-15H,5-12H2,1-4H3,(H,17,21)/t14-,15-/m1/s1
InChIKeyBDNUBOBNVHPHQG-HUUCEWRRSA-N
XLogP-0.34
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide (CID 91911020) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)CC1CCN(C)CC1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is BDNUBOBNVHPHQG-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-18(2)10-14-11-20(24(4,22)23)12-15(14)17-16(21)9-13-5-7-19(3)8-6-13/h13-15H,5-12H2,1-4H3,(H,17,21)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 360.52 g/mol, XLogP of -0.34, 6 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]-2-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 91911020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).