4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile

C18H16Cl2FN3O4S — CID 155540455

IUPAC4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CN)cc1F
InChIInChI=1S/C18H16Cl2FN3O4S/c19-12-2-4-16(14(20)5-12)29(26,27)24-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,25H,8-10,23H2/t17-,18-/m0/s1
InChIKeyCSBJRNIFYKMMRY-ROUUACIJSA-N
MW460.31 g/mol
LogP2.15
Rot. Bonds5

About 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile

4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile (PubChem CID 155540455) has the molecular formula C18H16Cl2FN3O4S and a molecular weight of 460.31 g/mol. Its IUPAC name is 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
PubChem CID155540455
Molecular FormulaC18H16Cl2FN3O4S
Molecular Weight460.31 g/mol
Exact Mass459.02
IUPAC Name4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CN)cc1F
InChIInChI=1S/C18H16Cl2FN3O4S/c19-12-2-4-16(14(20)5-12)29(26,27)24-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,25H,8-10,23H2/t17-,18-/m0/s1
InChIKeyCSBJRNIFYKMMRY-ROUUACIJSA-N
XLogP2.15
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile (CID 155540455) is 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CN)cc1F.
What is the InChIKey of 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
The InChIKey is CSBJRNIFYKMMRY-ROUUACIJSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O4S/c19-12-2-4-16(14(20)5-12)29(26,27)24-8-17(18(25,9-23)10-24)28-13-3-1-11(7-22)15(21)6-13/h1-6,17,25H,8-10,23H2/t17-,18-/m0/s1.
What are the key properties of 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile?
4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile has a molecular weight of 460.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-(aminomethyl)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile is sourced from PubChem (CID 155540455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).