2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide

C16H23ClFN3O3S — CID 91910999

IUPAC2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H23ClFN3O3S/c1-20(2)8-11-9-21(25(3,23)24)10-15(11)19-16(22)7-12-13(17)5-4-6-14(12)18/h4-6,11,15H,7-10H2,1-3H3,(H,19,22)/t11-,15-/m1/s1
InChIKeyZEAXXVZCAAYTRB-IAQYHMDHSA-N
MW391.90 g/mol
LogP0.96
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide

2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide (PubChem CID 91910999) has the molecular formula C16H23ClFN3O3S and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide
PubChem CID91910999
Molecular FormulaC16H23ClFN3O3S
Molecular Weight391.90 g/mol
Exact Mass391.11
IUPAC Name2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C16H23ClFN3O3S/c1-20(2)8-11-9-21(25(3,23)24)10-15(11)19-16(22)7-12-13(17)5-4-6-14(12)18/h4-6,11,15H,7-10H2,1-3H3,(H,19,22)/t11-,15-/m1/s1
InChIKeyZEAXXVZCAAYTRB-IAQYHMDHSA-N
XLogP0.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide (CID 91910999) is 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide?
The InChIKey is ZEAXXVZCAAYTRB-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H23ClFN3O3S/c1-20(2)8-11-9-21(25(3,23)24)10-15(11)19-16(22)7-12-13(17)5-4-6-14(12)18/h4-6,11,15H,7-10H2,1-3H3,(H,19,22)/t11-,15-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide?
2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide has a molecular weight of 391.90 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91910999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).