2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile

C19H18Cl2N2O6S2 — CID 134374909

IUPAC2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESN#CCc1cc(Cl)ccc1S(=O)(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)[C@](O)(CO)C1
InChIInChI=1S/C19H18Cl2N2O6S2/c20-14-1-4-16(5-2-14)30(26,27)18-10-23(11-19(18,25)12-24)31(28,29)17-6-3-15(21)9-13(17)7-8-22/h1-6,9,18,24-25H,7,10-12H2/t18?,19-/m1/s1
InChIKeyDPLMOBXRUYGQCI-MUMRKEEXSA-N
MW505.40 g/mol
LogP1.63
Rot. Bonds6

About 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile

2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile (PubChem CID 134374909) has the molecular formula C19H18Cl2N2O6S2 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
PubChem CID134374909
Molecular FormulaC19H18Cl2N2O6S2
Molecular Weight505.40 g/mol
Exact Mass504.00
IUPAC Name2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
SMILESN#CCc1cc(Cl)ccc1S(=O)(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)[C@](O)(CO)C1
InChIInChI=1S/C19H18Cl2N2O6S2/c20-14-1-4-16(5-2-14)30(26,27)18-10-23(11-19(18,25)12-24)31(28,29)17-6-3-15(21)9-13(17)7-8-22/h1-6,9,18,24-25H,7,10-12H2/t18?,19-/m1/s1
InChIKeyDPLMOBXRUYGQCI-MUMRKEEXSA-N
XLogP1.63
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-4-(4-chlorophenyl)sulfonyl-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 162607576
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300717
(3R,4S)-1-(2-chloro-4-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158136867
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 157378567
(3R,4S)-1-(4-bromo-2-methylphenyl)sulfonyl-3-(hydroxymethyl)-4-(4-isocyanophenyl)sulfonylpyrrolidin-3-ol
CID 158797724
4-[(3S,4S)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367599
5-chloro-2-[(3R,4S)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 139300865
5-chloro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-(2,3,4-trifluorophenoxy)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134378609
4-[(3S,4R)-4-(aminomethyl)-1-(4-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]oxy-2-fluorobenzonitrile;hydrochloride
CID 175688867
4-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 139300740
4-[(3S,4R)-1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
CID 134367832
2-[(3R,4R)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
CID 156567122

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile (CID 134374909) is 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile is N#CCc1cc(Cl)ccc1S(=O)(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)[C@](O)(CO)C1.
What is the InChIKey of 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
The InChIKey is DPLMOBXRUYGQCI-MUMRKEEXSA-N. The full InChI is InChI=1S/C19H18Cl2N2O6S2/c20-14-1-4-16(5-2-14)30(26,27)18-10-23(11-19(18,25)12-24)31(28,29)17-6-3-15(21)9-13(17)7-8-22/h1-6,9,18,24-25H,7,10-12H2/t18?,19-/m1/s1.
What are the key properties of 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile?
2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile has a molecular weight of 505.40 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(3R)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile is sourced from PubChem (CID 134374909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).