1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine

C22H25N3O5S — CID 166845340

IUPAC1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine
SMILES[H]N=S(=O)(NC[C@@H]1COC(C)(C)O1)c1ccc(Oc2ccnc3cc(OC)ccc23)cc1
InChIInChI=1S/C22H25N3O5S/c1-22(2)28-14-17(30-22)13-25-31(23,26)18-7-4-15(5-8-18)29-21-10-11-24-20-12-16(27-3)6-9-19(20)21/h4-12,17H,13-14H2,1-3H3,(H2,23,25,26)/t17-,31?/m1/s1
InChIKeyYIWYRZUZDAFMPJ-WYXXSATOSA-N
MW443.53 g/mol
LogP4.10
Rot. Bonds7

About 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine (PubChem CID 166845340) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine
PubChem CID166845340
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine
SMILES[H]N=S(=O)(NC[C@@H]1COC(C)(C)O1)c1ccc(Oc2ccnc3cc(OC)ccc23)cc1
InChIInChI=1S/C22H25N3O5S/c1-22(2)28-14-17(30-22)13-25-31(23,26)18-7-4-15(5-8-18)29-21-10-11-24-20-12-16(27-3)6-9-19(20)21/h4-12,17H,13-14H2,1-3H3,(H2,23,25,26)/t17-,31?/m1/s1
InChIKeyYIWYRZUZDAFMPJ-WYXXSATOSA-N
XLogP4.10
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 166845109
(2R)-2-[[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-1-ol
CID 168886703
4-[4-[S-amino-N-[[(2S)-pyrrolidin-2-yl]methyl]sulfonimidoyl]phenoxy]-7-methoxyquinoline
CID 168797230
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
[4-(7-methoxyquinolin-4-yl)oxy-2-methylphenyl]methanesulfonamide
CID 157102986
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
7-methoxy-4-pyridin-3-yloxyquinoline
CID 154308048
[3-bromo-4-[(7-methoxyquinolin-4-yl)oxymethyl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 157040867

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine?
The IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine (CID 166845340) is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine is [H]N=S(=O)(NC[C@@H]1COC(C)(C)O1)c1ccc(Oc2ccnc3cc(OC)ccc23)cc1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine?
The InChIKey is YIWYRZUZDAFMPJ-WYXXSATOSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-22(2)28-14-17(30-22)13-25-31(23,26)18-7-4-15(5-8-18)29-21-10-11-24-20-12-16(27-3)6-9-19(20)21/h4-12,17H,13-14H2,1-3H3,(H2,23,25,26)/t17-,31?/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine?
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine has a molecular weight of 443.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]methanamine is sourced from PubChem (CID 166845340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).