4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile

C20H18ClFN4O3S — CID 156567287

IUPAC4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OC[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2CN)cc1F
InChIInChI=1S/C20H18ClFN4O3S/c21-17-2-4-20(14(5-17)8-24)30(27,28)26-10-15(9-25)16(11-26)12-29-18-3-1-13(7-23)19(22)6-18/h1-6,15-16H,9-12,25H2/t15?,16-/m1/s1
InChIKeyBDROSQDOOPNSSS-OEMAIJDKSA-N
MW448.91 g/mol
LogP2.50
Rot. Bonds6

About 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile

4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile (PubChem CID 156567287) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
PubChem CID156567287
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC Name4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1ccc(OC[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2CN)cc1F
InChIInChI=1S/C20H18ClFN4O3S/c21-17-2-4-20(14(5-17)8-24)30(27,28)26-10-15(9-25)16(11-26)12-29-18-3-1-13(7-23)19(22)6-18/h1-6,15-16H,9-12,25H2/t15?,16-/m1/s1
InChIKeyBDROSQDOOPNSSS-OEMAIJDKSA-N
XLogP2.50
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
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-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-[(1S)-1-hydroxyethyl]pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300778
4-[[(3R)-1-(2,4-dichlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 134379037
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 114960756
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-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
[[[(2S)-2-[(4-cyano-3-fluorophenoxy)methyl]cyclohexyl]amino]-ethyl-oxo-λ6-sulfanylidene]oxidanium
CID 144526694
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile (CID 156567287) is 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile is N#Cc1ccc(OC[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2CN)cc1F.
What is the InChIKey of 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?
The InChIKey is BDROSQDOOPNSSS-OEMAIJDKSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c21-17-2-4-20(14(5-17)8-24)30(27,28)26-10-15(9-25)16(11-26)12-29-18-3-1-13(7-23)19(22)6-18/h1-6,15-16H,9-12,25H2/t15?,16-/m1/s1.
What are the key properties of 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile?
4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile has a molecular weight of 448.91 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonylpyrrolidin-3-yl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 156567287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).