N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide

C20H23N5O5S — CID 69421571

IUPACN-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(C#N)c(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c1
InChIInChI=1S/C20H23N5O5S/c1-13(26)24-31(28,29)17-6-4-14(10-21)19(9-17)30-12-15-5-7-18(23-15)20(27)25-8-2-3-16(25)11-22/h4,6,9,15-16,18,23H,2-3,5,7-8,12H2,1H3,(H,24,26)/t15-,16+,18+/m1/s1
InChIKeyZMDVZWWEZDNJEP-RYRKJORJSA-N
MW445.50 g/mol
LogP0.40
Rot. Bonds6

About N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide

N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide (PubChem CID 69421571) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
PubChem CID69421571
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(C#N)c(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c1
InChIInChI=1S/C20H23N5O5S/c1-13(26)24-31(28,29)17-6-4-14(10-21)19(9-17)30-12-15-5-7-18(23-15)20(27)25-8-2-3-16(25)11-22/h4,6,9,15-16,18,23H,2-3,5,7-8,12H2,1H3,(H,24,26)/t15-,16+,18+/m1/s1
InChIKeyZMDVZWWEZDNJEP-RYRKJORJSA-N
XLogP0.40
TPSA152.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide (CID 69421571) is N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(C#N)c(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c1.
What is the InChIKey of N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide?
The InChIKey is ZMDVZWWEZDNJEP-RYRKJORJSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-13(26)24-31(28,29)17-6-4-14(10-21)19(9-17)30-12-15-5-7-18(23-15)20(27)25-8-2-3-16(25)11-22/h4,6,9,15-16,18,23H,2-3,5,7-8,12H2,1H3,(H,24,26)/t15-,16+,18+/m1/s1.
What are the key properties of N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide?
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide has a molecular weight of 445.50 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide is sourced from PubChem (CID 69421571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).