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

C15H21F2N3O3S — CID 91910989

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2N3O3S/c1-19(2)7-11-8-20(24(3,22)23)9-14(11)18-15(21)10-4-5-12(16)13(17)6-10/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyAZJZAWUCJBRCFO-BXUZGUMPSA-N
MW361.41 g/mol
LogP0.52
Rot. Bonds5

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide (PubChem CID 91910989) has the molecular formula C15H21F2N3O3S and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide
PubChem CID91910989
Molecular FormulaC15H21F2N3O3S
Molecular Weight361.41 g/mol
Exact Mass361.13
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2N3O3S/c1-19(2)7-11-8-20(24(3,22)23)9-14(11)18-15(21)10-4-5-12(16)13(17)6-10/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyAZJZAWUCJBRCFO-BXUZGUMPSA-N
XLogP0.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide (CID 91910989) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide?
The InChIKey is AZJZAWUCJBRCFO-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21F2N3O3S/c1-19(2)7-11-8-20(24(3,22)23)9-14(11)18-15(21)10-4-5-12(16)13(17)6-10/h4-6,11,14H,7-9H2,1-3H3,(H,18,21)/t11-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide has a molecular weight of 361.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 91910989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).