5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile

C18H18ClN3O5S — CID 134367638

IUPAC5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Oc3ccc(C#N)nc3)[C@](O)(CO)C2)c(Cl)c1
InChIInChI=1S/C18H18ClN3O5S/c1-12-2-5-16(15(19)6-12)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-3-13(7-20)21-8-14/h2-6,8,17,23-24H,9-11H2,1H3/t17-,18+/m0/s1
InChIKeyLXZMWEHWRKIKAE-ZWKOTPCHSA-N
MW423.88 g/mol
LogP1.09
Rot. Bonds5

About 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile

5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile (PubChem CID 134367638) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile
PubChem CID134367638
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)N2C[C@H](Oc3ccc(C#N)nc3)[C@](O)(CO)C2)c(Cl)c1
InChIInChI=1S/C18H18ClN3O5S/c1-12-2-5-16(15(19)6-12)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-3-13(7-20)21-8-14/h2-6,8,17,23-24H,9-11H2,1H3/t17-,18+/m0/s1
InChIKeyLXZMWEHWRKIKAE-ZWKOTPCHSA-N
XLogP1.09
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
5-[(3R)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378320
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378609
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865
5-[(3R)-4-[4-cyano-2-(2,2,2-trifluoroethoxy)phenoxy]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 134378849
(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
The IUPAC name of 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile (CID 134367638) is 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile is Cc1ccc(S(=O)(=O)N2C[C@H](Oc3ccc(C#N)nc3)[C@](O)(CO)C2)c(Cl)c1.
What is the InChIKey of 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
The InChIKey is LXZMWEHWRKIKAE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-12-2-5-16(15(19)6-12)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-3-13(7-20)21-8-14/h2-6,8,17,23-24H,9-11H2,1H3/t17-,18+/m0/s1.
What are the key properties of 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile?
5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile has a molecular weight of 423.88 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 134367638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).