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

C18H23ClN4O4S — CID 69418388

IUPACN-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)c(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c1
InChIInChI=1S/C18H23ClN4O4S/c1-28(25,26)22-12-4-6-15(19)17(9-12)27-11-13-5-7-16(21-13)18(24)23-8-2-3-14(23)10-20/h4,6,9,13-14,16,21-22H,2-3,5,7-8,11H2,1H3/t13-,14+,16+/m1/s1
InChIKeyWLEADTOENJWVSF-YCPHGPKFSA-N
MW426.93 g/mol
LogP1.73
Rot. Bonds6

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

N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide (PubChem CID 69418388) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
PubChem CID69418388
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC NameN-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)c(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c1
InChIInChI=1S/C18H23ClN4O4S/c1-28(25,26)22-12-4-6-15(19)17(9-12)27-11-13-5-7-16(21-13)18(24)23-8-2-3-14(23)10-20/h4,6,9,13-14,16,21-22H,2-3,5,7-8,11H2,1H3/t13-,14+,16+/m1/s1
InChIKeyWLEADTOENJWVSF-YCPHGPKFSA-N
XLogP1.73
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 69419072
N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
CID 11180149
1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90992435
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
CID 11397950
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 18454667
3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
CID 69420933
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
CID 69421571
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91433438
N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 11537823
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide (CID 69418388) is N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)c(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c1.
What is the InChIKey of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide?
The InChIKey is WLEADTOENJWVSF-YCPHGPKFSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-28(25,26)22-12-4-6-15(19)17(9-12)27-11-13-5-7-16(21-13)18(24)23-8-2-3-14(23)10-20/h4,6,9,13-14,16,21-22H,2-3,5,7-8,11H2,1H3/t13-,14+,16+/m1/s1.
What are the key properties of N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide?
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide has a molecular weight of 426.93 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 69418388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).