(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol

C28H31N3O5S — CID 168886681

IUPAC(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol
SMILESCOc1ccc([C@@H](C)N=S(=O)(NC[C@@H](C)O)c2ccc(Oc3ccnc4cc(OC)ccc34)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-19(32)18-30-37(33,31-20(2)21-5-7-22(34-3)8-6-21)25-12-9-23(10-13-25)36-28-15-16-29-27-17-24(35-4)11-14-26(27)28/h5-17,19-20,32H,18H2,1-4H3,(H,30,31,33)/t19-,20-,37?/m1/s1
InChIKeyAJFPJNQLFCOCLQ-MMIZYKABSA-N
MW521.64 g/mol
LogP5.52
Rot. Bonds10

About (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol

(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol (PubChem CID 168886681) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol
PubChem CID168886681
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol
SMILESCOc1ccc([C@@H](C)N=S(=O)(NC[C@@H](C)O)c2ccc(Oc3ccnc4cc(OC)ccc34)cc2)cc1
InChIInChI=1S/C28H31N3O5S/c1-19(32)18-30-37(33,31-20(2)21-5-7-22(34-3)8-6-21)25-12-9-23(10-13-25)36-28-15-16-29-27-17-24(35-4)11-14-26(27)28/h5-17,19-20,32H,18H2,1-4H3,(H,30,31,33)/t19-,20-,37?/m1/s1
InChIKeyAJFPJNQLFCOCLQ-MMIZYKABSA-N
XLogP5.52
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-1-ol
CID 168886703
1-(4-methoxyphenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanylethanamine
CID 168886794
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
1-(4-methoxyphenyl)ethanamine;4-(7-methoxyquinolin-4-yl)oxybenzenethiol
CID 168886716
3,3-dimethyl-1-(methylamino)butan-2-ol;7-methoxy-4-phenoxyquinoline
CID 168886816
N-[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 166845109
4,7-dimethoxyquinoline
CID 20743716
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
[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-(7-methoxyquinolin-4-yl)oxy-2-methylphenyl]methanesulfonamide
CID 157102986

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol (CID 168886681) is (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol is COc1ccc([C@@H](C)N=S(=O)(NC[C@@H](C)O)c2ccc(Oc3ccnc4cc(OC)ccc34)cc2)cc1.
What is the InChIKey of (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol?
The InChIKey is AJFPJNQLFCOCLQ-MMIZYKABSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-19(32)18-30-37(33,31-20(2)21-5-7-22(34-3)8-6-21)25-12-9-23(10-13-25)36-28-15-16-29-27-17-24(35-4)11-14-26(27)28/h5-17,19-20,32H,18H2,1-4H3,(H,30,31,33)/t19-,20-,37?/m1/s1.
What are the key properties of (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol?
(2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol has a molecular weight of 521.64 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[N-[(1R)-1-(4-methoxyphenyl)ethyl]-S-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-2-ol is sourced from PubChem (CID 168886681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).