4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline

C21H24N4O3S — CID 168797230

IUPAC4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(Oc3ccc(S(N)(=O)=NC[C@@H]4CCCN4)cc3)ccnc2c1
InChIInChI=1S/C21H24N4O3S/c1-27-17-6-9-19-20(13-17)24-12-10-21(19)28-16-4-7-18(8-5-16)29(22,26)25-14-15-3-2-11-23-15/h4-10,12-13,15,23H,2-3,11,14H2,1H3,(H2,22,25,26)/t15-,29?/m0/s1
InChIKeyWDFYOVUQDFFHPB-AYBWSJBYSA-N
MW412.52 g/mol
LogP3.49
Rot. Bonds6

About 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline

4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline (PubChem CID 168797230) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline.

Molecular Properties

Compound Name4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline
PubChem CID168797230
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(Oc3ccc(S(N)(=O)=NC[C@@H]4CCCN4)cc3)ccnc2c1
InChIInChI=1S/C21H24N4O3S/c1-27-17-6-9-19-20(13-17)24-12-10-21(19)28-16-4-7-18(8-5-16)29(22,26)25-14-15-3-2-11-23-15/h4-10,12-13,15,23H,2-3,11,14H2,1H3,(H2,22,25,26)/t15-,29?/m0/s1
InChIKeyWDFYOVUQDFFHPB-AYBWSJBYSA-N
XLogP3.49
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline with MolForge

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Related Compounds

N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 166845109
[4-(7-methoxyquinolin-4-yl)oxy-2-methylphenyl]methanesulfonamide
CID 157102986
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine
CID 166845340
4,7-dimethoxyquinoline
CID 20743716
(2R)-2-[[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-1-ol
CID 168886703
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
CID 166561904
imino-[6-(7-methoxyquinolin-4-yl)oxy-3-pyridinyl]-methyl-oxo-λ6-sulfane
CID 166562049
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine
CID 42263004
(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol
CID 168886681
imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
CID 166561868

Frequently Asked Questions

What is the IUPAC name of 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline?
The IUPAC name of 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline (CID 168797230) is 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline.
What is the SMILES notation for 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline?
The canonical SMILES for 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline is COc1ccc2c(Oc3ccc(S(N)(=O)=NC[C@@H]4CCCN4)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline?
The InChIKey is WDFYOVUQDFFHPB-AYBWSJBYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-27-17-6-9-19-20(13-17)24-12-10-21(19)28-16-4-7-18(8-5-16)29(22,26)25-14-15-3-2-11-23-15/h4-10,12-13,15,23H,2-3,11,14H2,1H3,(H2,22,25,26)/t15-,29?/m0/s1.
What are the key properties of 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline?
4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline has a molecular weight of 412.52 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline is sourced from PubChem (CID 168797230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).