dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate

C19H18FNO6S2 — CID 26541547

IUPACdimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N[C@@H]2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C19H18FNO6S2/c1-26-18(22)11-7-12(19(23)27-2)9-14(8-11)29(24,25)21-16-5-6-28-17-4-3-13(20)10-15(16)17/h3-4,7-10,16,21H,5-6H2,1-2H3/t16-/m1/s1
InChIKeyJZRDKLZVIJMHAA-MRXNPFEDSA-N
MW439.49 g/mol
LogP2.91
Rot. Bonds5

About dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 26541547) has the molecular formula C19H18FNO6S2 and a molecular weight of 439.49 g/mol. Its IUPAC name is dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate
PubChem CID26541547
Molecular FormulaC19H18FNO6S2
Molecular Weight439.49 g/mol
Exact Mass439.06
IUPAC Namedimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N[C@@H]2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C19H18FNO6S2/c1-26-18(22)11-7-12(19(23)27-2)9-14(8-11)29(24,25)21-16-5-6-28-17-4-3-13(20)10-15(16)17/h3-4,7-10,16,21H,5-6H2,1-2H3/t16-/m1/s1
InChIKeyJZRDKLZVIJMHAA-MRXNPFEDSA-N
XLogP2.91
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
CID 51249468
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide
CID 42887686
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 52506312
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
CID 63790273
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxypiperidine-4-carboxamide
CID 119695824
2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 24516457

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate (CID 26541547) is dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N[C@@H]2CCSc3ccc(F)cc32)c1.
What is the InChIKey of dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is JZRDKLZVIJMHAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18FNO6S2/c1-26-18(22)11-7-12(19(23)27-2)9-14(8-11)29(24,25)21-16-5-6-28-17-4-3-13(20)10-15(16)17/h3-4,7-10,16,21H,5-6H2,1-2H3/t16-/m1/s1.
What are the key properties of dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26541547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).