5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile

C18H14ClF3N2O5S — CID 134378609

IUPAC5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)N1CC(Oc2ccc(F)c(F)c2F)[C@](O)(CO)C1
InChIInChI=1S/C18H14ClF3N2O5S/c19-11-1-4-14(10(5-11)6-23)30(27,28)24-7-15(18(26,8-24)9-25)29-13-3-2-12(20)16(21)17(13)22/h1-5,15,25-26H,7-9H2/t15?,18-/m1/s1
InChIKeyXLEDOOPTHGDFBM-KPMSDPLLSA-N
MW462.83 g/mol
LogP1.80
Rot. Bonds5

About 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile

5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134378609) has the molecular formula C18H14ClF3N2O5S and a molecular weight of 462.83 g/mol. Its IUPAC name is 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134378609
Molecular FormulaC18H14ClF3N2O5S
Molecular Weight462.83 g/mol
Exact Mass462.03
IUPAC Name5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)N1CC(Oc2ccc(F)c(F)c2F)[C@](O)(CO)C1
InChIInChI=1S/C18H14ClF3N2O5S/c19-11-1-4-14(10(5-11)6-23)30(27,28)24-7-15(18(26,8-24)9-25)29-13-3-2-12(20)16(21)17(13)22/h1-5,15,25-26H,7-9H2/t15?,18-/m1/s1
InChIKeyXLEDOOPTHGDFBM-KPMSDPLLSA-N
XLogP1.80
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.83
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
CID 139300801
2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(3,4,5-trifluorophenoxy)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 134378470
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378374
methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
CID 134378848
4-[(3S,4R)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300778
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile
CID 134378340

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134378609) is 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1cc(Cl)ccc1S(=O)(=O)N1CC(Oc2ccc(F)c(F)c2F)[C@](O)(CO)C1.
What is the InChIKey of 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is XLEDOOPTHGDFBM-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H14ClF3N2O5S/c19-11-1-4-14(10(5-11)6-23)30(27,28)24-7-15(18(26,8-24)9-25)29-13-3-2-12(20)16(21)17(13)22/h1-5,15,25-26H,7-9H2/t15?,18-/m1/s1.
What are the key properties of 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile?
5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 462.83 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134378609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).