methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C19H20N2O7S — CID 125050759

IUPACmethyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1
InChIInChI=1S/C19H20N2O7S/c1-3-27-19(23)20-13-8-10-14(11-9-13)29(24,25)21-12-17(18(22)26-2)28-16-7-5-4-6-15(16)21/h4-11,17H,3,12H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyYJZJHYWYVYFHIH-QGZVFWFLSA-N
MW420.44 g/mol
LogP2.38
Rot. Bonds5

About methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 125050759) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID125050759
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Namemethyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1
InChIInChI=1S/C19H20N2O7S/c1-3-27-19(23)20-13-8-10-14(11-9-13)29(24,25)21-12-17(18(22)26-2)28-16-7-5-4-6-15(16)21/h4-11,17H,3,12H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyYJZJHYWYVYFHIH-QGZVFWFLSA-N
XLogP2.38
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[(2S)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080847
methyl 4-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 78686841
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2R)-4-(benzenesulfonyl)-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080058
4-(4-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42942238
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
ethyl 2-[[(2R)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080852
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080908
4-[4-(2-methoxyethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43061482
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
N-(2-ethylphenyl)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096828

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 125050759) is methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1.
What is the InChIKey of methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is YJZJHYWYVYFHIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-3-27-19(23)20-13-8-10-14(11-9-13)29(24,25)21-12-17(18(22)26-2)28-16-7-5-4-6-15(16)21/h4-11,17H,3,12H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 125050759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).