2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile

C22H23Cl2N3O3S — CID 69341796

IUPAC2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCC(N3CCCC3)CC2)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3S/c23-17-12-18(24)14-20(13-17)30-22-4-3-21(11-16(22)15-25)31(28,29)27-9-5-19(6-10-27)26-7-1-2-8-26/h3-4,11-14,19H,1-2,5-10H2
InChIKeyBXPFUIZDYRXBFR-UHFFFAOYSA-N
MW480.42 g/mol
LogP4.91
Rot. Bonds5

About 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile

2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile (PubChem CID 69341796) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile
PubChem CID69341796
Molecular FormulaC22H23Cl2N3O3S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Name2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCC(N3CCCC3)CC2)ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3S/c23-17-12-18(24)14-20(13-17)30-22-4-3-21(11-16(22)15-25)31(28,29)27-9-5-19(6-10-27)26-7-1-2-8-26/h3-4,11-14,19H,1-2,5-10H2
InChIKeyBXPFUIZDYRXBFR-UHFFFAOYSA-N
XLogP4.91
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-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

1-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonyl-4-piperidin-1-ylpiperidine;formaldehyde;methanol
CID 142218955
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390
2-(4-bromophenoxy)-5-morpholin-4-ylsulfonylbenzonitrile
CID 171989527
(2S)-1-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 59208284
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 97214448
4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 115776583
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-piperidin-1-ylpiperidine
CID 71890474
2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115330068
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
CID 91002257

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile (CID 69341796) is 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile is N#Cc1cc(S(=O)(=O)N2CCC(N3CCCC3)CC2)ccc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile?
The InChIKey is BXPFUIZDYRXBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c23-17-12-18(24)14-20(13-17)30-22-4-3-21(11-16(22)15-25)31(28,29)27-9-5-19(6-10-27)26-7-1-2-8-26/h3-4,11-14,19H,1-2,5-10H2.
What are the key properties of 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile?
2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile has a molecular weight of 480.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-5-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 69341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).