2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine

C13H22FN5O2S — CID 72879774

IUPAC2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine
SMILESCC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C13H22FN5O2S/c1-9(2)11-7-19(13-15-5-10(14)6-16-13)8-12(11)17-22(20,21)18(3)4/h5-6,9,11-12,17H,7-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyJDOSJSOGIJIWEG-NWDGAFQWSA-N
MW331.42 g/mol
LogP0.47
Rot. Bonds5

About 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine

2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine (PubChem CID 72879774) has the molecular formula C13H22FN5O2S and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine
PubChem CID72879774
Molecular FormulaC13H22FN5O2S
Molecular Weight331.42 g/mol
Exact Mass331.15
IUPAC Name2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine
SMILESCC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C13H22FN5O2S/c1-9(2)11-7-19(13-15-5-10(14)6-16-13)8-12(11)17-22(20,21)18(3)4/h5-6,9,11-12,17H,7-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyJDOSJSOGIJIWEG-NWDGAFQWSA-N
XLogP0.47
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine (CID 72879774) is 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine is CC(C)[C@@H]1CN(c2ncc(F)cn2)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine?
The InChIKey is JDOSJSOGIJIWEG-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22FN5O2S/c1-9(2)11-7-19(13-15-5-10(14)6-16-13)8-12(11)17-22(20,21)18(3)4/h5-6,9,11-12,17H,7-8H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine?
2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine has a molecular weight of 331.42 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 72879774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).