N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine

C21H24N4O3S — CID 166845109

IUPACN-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
SMILES[H]N=S(=O)(NC[C@H]1CCCN1)c1ccc(Oc2ccnc3cc(OC)ccc23)cc1
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?/m1/s1
InChIKeyWDFYOVUQDFFHPB-YHVXIASJSA-N
MW412.52 g/mol
LogP3.70
Rot. Bonds7

About N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine

N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine (PubChem CID 166845109) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
PubChem CID166845109
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
SMILES[H]N=S(=O)(NC[C@H]1CCCN1)c1ccc(Oc2ccnc3cc(OC)ccc23)cc1
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?/m1/s1
InChIKeyWDFYOVUQDFFHPB-YHVXIASJSA-N
XLogP3.70
TPSA96.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline
CID 168797230
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine
CID 166845340
(2R)-2-[[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-1-ol
CID 168886703
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
imino-[6-(7-methoxyquinolin-4-yl)oxy-3-pyridinyl]-methyl-oxo-λ6-sulfane
CID 166562049
[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
CID 166561904
4,7-dimethoxyquinoline
CID 20743716
imino-[3-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-methyl-oxo-λ6-sulfane
CID 166561868
(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol
CID 168886681
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 157040867
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974420

Frequently Asked Questions

What is the IUPAC name of N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine (CID 166845109) is N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine is [H]N=S(=O)(NC[C@H]1CCCN1)c1ccc(Oc2ccnc3cc(OC)ccc23)cc1.
What is the InChIKey of N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine?
The InChIKey is WDFYOVUQDFFHPB-YHVXIASJSA-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?/m1/s1.
What are the key properties of N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine?
N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine has a molecular weight of 412.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 166845109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).