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

C15H21ClFN3O3S — CID 91910986

IUPAC2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C15H21ClFN3O3S/c1-19(2)7-10-8-20(24(3,22)23)9-13(10)18-15(21)14-11(16)5-4-6-12(14)17/h4-6,10,13H,7-9H2,1-3H3,(H,18,21)/t10-,13-/m1/s1
InChIKeyQPPFPYAEUCEWSL-ZWNOBZJWSA-N
MW377.87 g/mol
LogP1.03
Rot. Bonds5

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

2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide (PubChem CID 91910986) has the molecular formula C15H21ClFN3O3S and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide
PubChem CID91910986
Molecular FormulaC15H21ClFN3O3S
Molecular Weight377.87 g/mol
Exact Mass377.10
IUPAC Name2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C15H21ClFN3O3S/c1-19(2)7-10-8-20(24(3,22)23)9-13(10)18-15(21)14-11(16)5-4-6-12(14)17/h4-6,10,13H,7-9H2,1-3H3,(H,18,21)/t10-,13-/m1/s1
InChIKeyQPPFPYAEUCEWSL-ZWNOBZJWSA-N
XLogP1.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide (CID 91910986) is 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide?
The InChIKey is QPPFPYAEUCEWSL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H21ClFN3O3S/c1-19(2)7-10-8-20(24(3,22)23)9-13(10)18-15(21)14-11(16)5-4-6-12(14)17/h4-6,10,13H,7-9H2,1-3H3,(H,18,21)/t10-,13-/m1/s1.
What are the key properties of 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide?
2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide has a molecular weight of 377.87 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-6-fluorobenzamide is sourced from PubChem (CID 91910986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).