1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid

C23H23Cl2FN2O5S — CID 90106537

IUPAC1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid
SMILESN#CC1(NC(=O)O)CC1.O=S(=O)(c1ccccc1Cl)[C@@H]1CC[C@@H](OCc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H17Cl2FO3S.C5H6N2O2/c19-15-8-5-12(9-17(15)21)11-24-13-6-7-14(10-13)25(22,23)18-4-2-1-3-16(18)20;6-3-5(1-2-5)7-4(8)9/h1-5,8-9,13-14H,6-7,10-11H2;7H,1-2H2,(H,8,9)/t13-,14-;/m1./s1
InChIKeyGWVHFAKJNYJMOT-DTPOWOMPSA-N
MW529.42 g/mol
LogP5.35
Rot. Bonds6

About 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid

1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid (PubChem CID 90106537) has the molecular formula C23H23Cl2FN2O5S and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid.

Molecular Properties

Compound Name1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid
PubChem CID90106537
Molecular FormulaC23H23Cl2FN2O5S
Molecular Weight529.42 g/mol
Exact Mass528.07
IUPAC Name1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid
SMILESN#CC1(NC(=O)O)CC1.O=S(=O)(c1ccccc1Cl)[C@@H]1CC[C@@H](OCc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C18H17Cl2FO3S.C5H6N2O2/c19-15-8-5-12(9-17(15)21)11-24-13-6-7-14(10-13)25(22,23)18-4-2-1-3-16(18)20;6-3-5(1-2-5)7-4(8)9/h1-5,8-9,13-14H,6-7,10-11H2;7H,1-2H2,(H,8,9)/t13-,14-;/m1./s1
InChIKeyGWVHFAKJNYJMOT-DTPOWOMPSA-N
XLogP5.35
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid?
The IUPAC name of 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid (CID 90106537) is 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid.
What is the SMILES notation for 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid?
The canonical SMILES for 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid is N#CC1(NC(=O)O)CC1.O=S(=O)(c1ccccc1Cl)[C@@H]1CC[C@@H](OCc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid?
The InChIKey is GWVHFAKJNYJMOT-DTPOWOMPSA-N. The full InChI is InChI=1S/C18H17Cl2FO3S.C5H6N2O2/c19-15-8-5-12(9-17(15)21)11-24-13-6-7-14(10-13)25(22,23)18-4-2-1-3-16(18)20;6-3-5(1-2-5)7-4(8)9/h1-5,8-9,13-14H,6-7,10-11H2;7H,1-2H2,(H,8,9)/t13-,14-;/m1./s1.
What are the key properties of 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid?
1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid has a molecular weight of 529.42 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[(1R,3R)-3-(2-chlorophenyl)sulfonylcyclopentyl]oxymethyl]-2-fluorobenzene;(1-cyanocyclopropyl)carbamic acid is sourced from PubChem (CID 90106537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).