N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide

C20H16ClN3O4S — CID 56964529

IUPACN-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide
SMILESC=C(C#N)C(O)c1cc2cc(NS(C)(=O)=O)c(Oc3ccccc3)cc2nc1Cl
InChIInChI=1S/C20H16ClN3O4S/c1-12(11-22)19(25)15-8-13-9-17(24-29(2,26)27)18(10-16(13)23-20(15)21)28-14-6-4-3-5-7-14/h3-10,19,24-25H,1H2,2H3
InChIKeyMYCHJDGECWAWFA-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.17
Rot. Bonds6

About N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide

N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide (PubChem CID 56964529) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide
PubChem CID56964529
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC NameN-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide
SMILESC=C(C#N)C(O)c1cc2cc(NS(C)(=O)=O)c(Oc3ccccc3)cc2nc1Cl
InChIInChI=1S/C20H16ClN3O4S/c1-12(11-22)19(25)15-8-13-9-17(24-29(2,26)27)18(10-16(13)23-20(15)21)28-14-6-4-3-5-7-14/h3-10,19,24-25H,1H2,2H3
InChIKeyMYCHJDGECWAWFA-UHFFFAOYSA-N
XLogP4.17
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
CID 56964528
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
CID 10803650
N-(6-phenoxy-1,3-dihydro-2-benzofuran-5-yl)methanesulfonamide
CID 13069209
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
N-(4-oxo-6-phenoxychromen-7-yl)methanesulfonamide
CID 10616480
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
3-[3-(methanesulfonamido)-4-phenoxyphenoxy]but-2-enoic acid
CID 54030327
methyl (E)-3-[4-(methanesulfonamido)-3-phenoxyphenyl]prop-2-enoate
CID 102048932
2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
4-N-[4-(methanesulfonamido)-3-phenoxyphenyl]benzene-1,4-dicarboxamide
CID 164612899
3-chloro-4-(methanesulfonamido)-N-(2-phenoxyphenyl)benzamide
CID 99949135
N-(4-oct-1-ynyl-2-phenoxyphenyl)methanesulfonamide
CID 102048930

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide?
The IUPAC name of N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide (CID 56964529) is N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide is C=C(C#N)C(O)c1cc2cc(NS(C)(=O)=O)c(Oc3ccccc3)cc2nc1Cl.
What is the InChIKey of N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide?
The InChIKey is MYCHJDGECWAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-12(11-22)19(25)15-8-13-9-17(24-29(2,26)27)18(10-16(13)23-20(15)21)28-14-6-4-3-5-7-14/h3-10,19,24-25H,1H2,2H3.
What are the key properties of N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide?
N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide has a molecular weight of 429.89 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-(2-cyano-1-hydroxyprop-2-enyl)-7-phenoxyquinolin-6-yl]methanesulfonamide is sourced from PubChem (CID 56964529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).