methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate

C23H27FN2O6S — CID 26355225

IUPACmethyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)[C@@H]2CCOC(C)(C)C2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN2O6S/c1-23(2)13-16(8-9-32-23)21(27)25-14-15-10-17(22(28)31-3)12-19(11-15)26-33(29,30)20-6-4-18(24)5-7-20/h4-7,10-12,16,26H,8-9,13-14H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyBTBBIQMAEQFUGQ-MRXNPFEDSA-N
MW478.54 g/mol
LogP3.23
Rot. Bonds7

About methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate

methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 26355225) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID26355225
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Namemethyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)[C@@H]2CCOC(C)(C)C2)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H27FN2O6S/c1-23(2)13-16(8-9-32-23)21(27)25-14-15-10-17(22(28)31-3)12-19(11-15)26-33(29,30)20-6-4-18(24)5-7-20/h4-7,10-12,16,26H,8-9,13-14H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyBTBBIQMAEQFUGQ-MRXNPFEDSA-N
XLogP3.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

methyl 3-[[(2,2-dimethyloxane-4-carbonyl)amino]methyl]-5-[(2-fluorobenzoyl)amino]benzoate
CID 126466268
methyl 3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-5-[[[(4S)-2,2-dimethyloxane-4-carbonyl]amino]methyl]benzoate
CID 26356358
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
CID 42170807
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
CID 42246473
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
CID 42484012
methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 42431934
N-[2-(3-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 74244914
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[(furan-3-carbonylamino)methyl]benzoate
CID 42431853
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-5-[[(2-methylbenzoyl)amino]methyl]benzoate
CID 42163049
[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate
CID 25040685
4-acetyl-N-(2,2-dimethyloxan-4-yl)benzenesulfonamide
CID 115563563

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate (CID 26355225) is methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate is COC(=O)c1cc(CNC(=O)[C@@H]2CCOC(C)(C)C2)cc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is BTBBIQMAEQFUGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-23(2)13-16(8-9-32-23)21(27)25-14-15-10-17(22(28)31-3)12-19(11-15)26-33(29,30)20-6-4-18(24)5-7-20/h4-7,10-12,16,26H,8-9,13-14H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 478.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 26355225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).