(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

C25H25ClN2O6S — CID 159009292

IUPAC(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1S(=O)(=O)Cc1cccc(O[C@@H]2CN(C(=O)c3ncccc3Cl)C[C@H]2OC)c1
InChIInChI=1S/C25H25ClN2O6S/c1-32-20-10-3-4-11-23(20)35(30,31)16-17-7-5-8-18(13-17)34-22-15-28(14-21(22)33-2)25(29)24-19(26)9-6-12-27-24/h3-13,21-22H,14-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyJSHRNTGYXDPPAG-FGZHOGPDSA-N
MW517.00 g/mol
LogP3.64
Rot. Bonds8

About (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone

(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 159009292) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
PubChem CID159009292
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Name(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1S(=O)(=O)Cc1cccc(O[C@@H]2CN(C(=O)c3ncccc3Cl)C[C@H]2OC)c1
InChIInChI=1S/C25H25ClN2O6S/c1-32-20-10-3-4-11-23(20)35(30,31)16-17-7-5-8-18(13-17)34-22-15-28(14-21(22)33-2)25(29)24-19(26)9-6-12-27-24/h3-13,21-22H,14-16H2,1-2H3/t21-,22-/m1/s1
InChIKeyJSHRNTGYXDPPAG-FGZHOGPDSA-N
XLogP3.64
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone (CID 159009292) is (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is COc1ccccc1S(=O)(=O)Cc1cccc(O[C@@H]2CN(C(=O)c3ncccc3Cl)C[C@H]2OC)c1.
What is the InChIKey of (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
The InChIKey is JSHRNTGYXDPPAG-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-32-20-10-3-4-11-23(20)35(30,31)16-17-7-5-8-18(13-17)34-22-15-28(14-21(22)33-2)25(29)24-19(26)9-6-12-27-24/h3-13,21-22H,14-16H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone?
(3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 517.00 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-pyridinyl)-[(3R,4R)-3-methoxy-4-[3-[(2-methoxyphenyl)sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 159009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).