2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide

C11H16F2N4O4S — CID 142698723

IUPAC2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide
SMILESNS(=O)(=O)C(F)(F)C[C@H]1C[C@@H](Nc2ccncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16F2N4O4S/c12-11(13,22(14,20)21)4-6-3-7(10(19)9(6)18)17-8-1-2-15-5-16-8/h1-2,5-7,9-10,18-19H,3-4H2,(H2,14,20,21)(H,15,16,17)/t6-,7-,9-,10+/m1/s1
InChIKeyWTEKZZJUIRKXJM-ZXZZCXTASA-N
MW338.34 g/mol
LogP-0.73
Rot. Bonds5

About 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide

2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide (PubChem CID 142698723) has the molecular formula C11H16F2N4O4S and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide.

Molecular Properties

Compound Name2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide
PubChem CID142698723
Molecular FormulaC11H16F2N4O4S
Molecular Weight338.34 g/mol
Exact Mass338.09
IUPAC Name2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide
SMILESNS(=O)(=O)C(F)(F)C[C@H]1C[C@@H](Nc2ccncn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H16F2N4O4S/c12-11(13,22(14,20)21)4-6-3-7(10(19)9(6)18)17-8-1-2-15-5-16-8/h1-2,5-7,9-10,18-19H,3-4H2,(H2,14,20,21)(H,15,16,17)/t6-,7-,9-,10+/m1/s1
InChIKeyWTEKZZJUIRKXJM-ZXZZCXTASA-N
XLogP-0.73
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 24829868
[(1R,2R,3S,4R)-4-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671207
2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1-fluoroethanesulfonamide
CID 142698720
[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118421584
(1R,2S,3R,5R)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 123691878
[(1R,2S,4R)-2-hydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]methyl sulfamate
CID 141199424
[(1S,2S,4R)-2-hydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]methyl sulfamate
CID 141199448
cis-(1S,2R)-3-(hydroxymethyl)-5-(pyrimidin-4-ylamino)cyclopentane-1,2-diol;methane
CID 142588308
2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]ethanesulfonamide
CID 142698718
4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(sulfamoylamino)methyl]cyclopentyl]amino]pyrimidine
CID 142698719
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(pyrimidin-4-ylamino)cyclopentane-1,2-diol
CID 150411265
(1S,2R,3R,5R)-3-ethyl-5-(pyrimidin-4-ylamino)cyclopentane-1,2-diol
CID 151195468

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide?
The IUPAC name of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide (CID 142698723) is 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide.
What is the SMILES notation for 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide?
The canonical SMILES for 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide is NS(=O)(=O)C(F)(F)C[C@H]1C[C@@H](Nc2ccncn2)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide?
The InChIKey is WTEKZZJUIRKXJM-ZXZZCXTASA-N. The full InChI is InChI=1S/C11H16F2N4O4S/c12-11(13,22(14,20)21)4-6-3-7(10(19)9(6)18)17-8-1-2-15-5-16-8/h1-2,5-7,9-10,18-19H,3-4H2,(H2,14,20,21)(H,15,16,17)/t6-,7-,9-,10+/m1/s1.
What are the key properties of 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide?
2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide has a molecular weight of 338.34 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]-1,1-difluoroethanesulfonamide is sourced from PubChem (CID 142698723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).