methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate

C21H19ClN2O6S — CID 56964528

IUPACmethyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc2cc(NS(C)(=O)=O)c(Oc3ccccc3)cc2nc1Cl
InChIInChI=1S/C21H19ClN2O6S/c1-12(21(26)29-2)19(25)15-9-13-10-17(24-31(3,27)28)18(11-16(13)23-20(15)22)30-14-7-5-4-6-8-14/h4-11,19,24-25H,1H2,2-3H3
InChIKeyDRKWLVWLBJPGAN-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate

methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate (PubChem CID 56964528) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
PubChem CID56964528
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Namemethyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc2cc(NS(C)(=O)=O)c(Oc3ccccc3)cc2nc1Cl
InChIInChI=1S/C21H19ClN2O6S/c1-12(21(26)29-2)19(25)15-9-13-10-17(24-31(3,27)28)18(11-16(13)23-20(15)22)30-14-7-5-4-6-8-14/h4-11,19,24-25H,1H2,2-3H3
InChIKeyDRKWLVWLBJPGAN-UHFFFAOYSA-N
XLogP3.81
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide
CID 56964529
methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
CID 134836082
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
CID 129285463
methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
N-(6-phenoxy-1,3-dihydro-2-benzofuran-5-yl)methanesulfonamide
CID 13069209
methyl 2-[acetyloxy-(2-chlorobenzo[h]quinolin-3-yl)methyl]prop-2-enoate
CID 145339665
methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate
CID 11461735
2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
4-N-[4-(methanesulfonamido)-3-phenoxyphenyl]benzene-1,4-dicarboxamide
CID 164612899

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate (CID 56964528) is methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cc2cc(NS(C)(=O)=O)c(Oc3ccccc3)cc2nc1Cl.
What is the InChIKey of methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate?
The InChIKey is DRKWLVWLBJPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-12(21(26)29-2)19(25)15-9-13-10-17(24-31(3,27)28)18(11-16(13)23-20(15)22)30-14-7-5-4-6-8-14/h4-11,19,24-25H,1H2,2-3H3.
What are the key properties of methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate?
methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate has a molecular weight of 462.91 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 56964528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).