N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

C23H26ClN5O2S — CID 68593513

IUPACN'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1cc(CN2CC[C@@H](Nc3ccc4cnccc4c3)C2)ccc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-28(2)16-26-32(30,31)23-11-17(3-6-22(23)24)14-29-10-8-21(15-29)27-20-5-4-19-13-25-9-7-18(19)12-20/h3-7,9,11-13,16,21,27H,8,10,14-15H2,1-2H3/t21-/m1/s1
InChIKeyYVMWWHMRAYOKFE-OAQYLSRUSA-N
MW472.01 g/mol
LogP3.85
Rot. Bonds7

About N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 68593513) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID68593513
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1cc(CN2CC[C@@H](Nc3ccc4cnccc4c3)C2)ccc1Cl
InChIInChI=1S/C23H26ClN5O2S/c1-28(2)16-26-32(30,31)23-11-17(3-6-22(23)24)14-29-10-8-21(15-29)27-20-5-4-19-13-25-9-7-18(19)12-20/h3-7,9,11-13,16,21,27H,8,10,14-15H2,1-2H3/t21-/m1/s1
InChIKeyYVMWWHMRAYOKFE-OAQYLSRUSA-N
XLogP3.85
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide (CID 68593513) is N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide is CN(C)C=NS(=O)(=O)c1cc(CN2CC[C@@H](Nc3ccc4cnccc4c3)C2)ccc1Cl.
What is the InChIKey of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is YVMWWHMRAYOKFE-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-28(2)16-26-32(30,31)23-11-17(3-6-22(23)24)14-29-10-8-21(15-29)27-20-5-4-19-13-25-9-7-18(19)12-20/h3-7,9,11-13,16,21,27H,8,10,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 472.01 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68593513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).