N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide

C12H18ClFN4O3S — CID 70754060

IUPACN-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClFN4O3S/c1-7-11(12(13)17(3)16-7)22(20,21)18-6-9(14)4-10(18)5-15-8(2)19/h9-10H,4-6H2,1-3H3,(H,15,19)/t9-,10-/m0/s1
InChIKeyZUUDMFLTDMYLHM-UWVGGRQHSA-N
MW352.82 g/mol
LogP0.62
Rot. Bonds4

About N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide

N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide (PubChem CID 70754060) has the molecular formula C12H18ClFN4O3S and a molecular weight of 352.82 g/mol. Its IUPAC name is N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide
PubChem CID70754060
Molecular FormulaC12H18ClFN4O3S
Molecular Weight352.82 g/mol
Exact Mass352.08
IUPAC NameN-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClFN4O3S/c1-7-11(12(13)17(3)16-7)22(20,21)18-6-9(14)4-10(18)5-15-8(2)19/h9-10H,4-6H2,1-3H3,(H,15,19)/t9-,10-/m0/s1
InChIKeyZUUDMFLTDMYLHM-UWVGGRQHSA-N
XLogP0.62
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide (CID 70754060) is N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide?
The InChIKey is ZUUDMFLTDMYLHM-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18ClFN4O3S/c1-7-11(12(13)17(3)16-7)22(20,21)18-6-9(14)4-10(18)5-15-8(2)19/h9-10H,4-6H2,1-3H3,(H,15,19)/t9-,10-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide?
N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide has a molecular weight of 352.82 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 70754060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).