dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate

C19H18N2O8S — CID 26968389

IUPACdimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1
InChIInChI=1S/C19H18N2O8S/c1-27-18(23)11-7-8-12(19(24)28-2)16(9-11)30(25,26)21-10-15(17(20)22)29-14-6-4-3-5-13(14)21/h3-9,15H,10H2,1-2H3,(H2,20,22)/t15-/m1/s1
InChIKeyXERKTROWIMOOPN-OAHLLOKOSA-N
MW434.43 g/mol
LogP0.70
Rot. Bonds5

About dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate

dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate (PubChem CID 26968389) has the molecular formula C19H18N2O8S and a molecular weight of 434.43 g/mol. Its IUPAC name is dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
PubChem CID26968389
Molecular FormulaC19H18N2O8S
Molecular Weight434.43 g/mol
Exact Mass434.08
IUPAC Namedimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1
InChIInChI=1S/C19H18N2O8S/c1-27-18(23)11-7-8-12(19(24)28-2)16(9-11)30(25,26)21-10-15(17(20)22)29-14-6-4-3-5-13(14)21/h3-9,15H,10H2,1-2H3,(H2,20,22)/t15-/m1/s1
InChIKeyXERKTROWIMOOPN-OAHLLOKOSA-N
XLogP0.70
TPSA142.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290
dimethyl 2-[(5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzene-1,4-dicarboxylate
CID 24563282
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
ethyl 4-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-3-chlorobenzoate
CID 43876182
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55434767
methyl 4-methyl-3-[[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl]amino]benzoate
CID 93491747
dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
[4-(2,5-dimethylthiophen-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 47013223

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate (CID 26968389) is dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1.
What is the InChIKey of dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate?
The InChIKey is XERKTROWIMOOPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O8S/c1-27-18(23)11-7-8-12(19(24)28-2)16(9-11)30(25,26)21-10-15(17(20)22)29-14-6-4-3-5-13(14)21/h3-9,15H,10H2,1-2H3,(H2,20,22)/t15-/m1/s1.
What are the key properties of dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate has a molecular weight of 434.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 26968389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).