4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile

C19H19Cl2N3O4S — CID 68520131

IUPAC4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CC[C@@H](NCCO)C2)c1
InChIInChI=1S/C19H19Cl2N3O4S/c20-14-8-15(21)10-17(9-14)28-18-2-1-13(11-22)7-19(18)29(26,27)24-5-3-16(12-24)23-4-6-25/h1-2,7-10,16,23,25H,3-6,12H2/t16-/m1/s1
InChIKeyOJPXEIGAEZIZEM-MRXNPFEDSA-N
MW456.35 g/mol
LogP3.00
Rot. Bonds7

About 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile

4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 68520131) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID68520131
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC Name4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CC[C@@H](NCCO)C2)c1
InChIInChI=1S/C19H19Cl2N3O4S/c20-14-8-15(21)10-17(9-14)28-18-2-1-13(11-22)7-19(18)29(26,27)24-5-3-16(12-24)23-4-6-25/h1-2,7-10,16,23,25H,3-6,12H2/t16-/m1/s1
InChIKeyOJPXEIGAEZIZEM-MRXNPFEDSA-N
XLogP3.00
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)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

N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 91002257
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 53391437
[[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]amino] dihydrogen phosphate
CID 87222314
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588
[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazin-2-yl] hydrogen carbonate
CID 68808251
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
4-(3,5-dichlorophenoxy)-3-[(3S)-3-(1H-indol-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile;3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 159031209
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
1-[1-[3-cyano-2,4,5-trideuterio-6-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3-prop-2-enylurea
CID 53390586

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 68520131) is 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CC[C@@H](NCCO)C2)c1.
What is the InChIKey of 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is OJPXEIGAEZIZEM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c20-14-8-15(21)10-17(9-14)28-18-2-1-13(11-22)7-19(18)29(26,27)24-5-3-16(12-24)23-4-6-25/h1-2,7-10,16,23,25H,3-6,12H2/t16-/m1/s1.
What are the key properties of 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile?
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 456.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 68520131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).