methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

C25H24N2O6S — CID 95080523

IUPACmethyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1
InChIInChI=1S/C25H24N2O6S/c1-16-7-10-20(11-8-16)34(30,31)27-15-23(33-22-12-9-17(2)13-21(22)27)24(28)26-19-6-4-5-18(14-19)25(29)32-3/h4-14,23H,15H2,1-3H3,(H,26,28)/t23-/m1/s1
InChIKeyQCOBHGFECRXTOO-HSZRJFAPSA-N
MW480.54 g/mol
LogP3.69
Rot. Bonds5

About methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (PubChem CID 95080523) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
PubChem CID95080523
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Namemethyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1
InChIInChI=1S/C25H24N2O6S/c1-16-7-10-20(11-8-16)34(30,31)27-15-23(33-22-12-9-17(2)13-21(22)27)24(28)26-19-6-4-5-18(14-19)25(29)32-3/h4-14,23H,15H2,1-3H3,(H,26,28)/t23-/m1/s1
InChIKeyQCOBHGFECRXTOO-HSZRJFAPSA-N
XLogP3.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43926231
(2S)-6-methyl-N-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080412
N-(3-methoxyphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096638
(2S)-N-(3-acetylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080780
methyl 2-methyl-3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080506
methyl 2-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080445
ethyl 3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021787
N-(2,6-dimethylphenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096630
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
(2S)-6-chloro-N-(3-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080758
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 38105890
7-methyl-4-(4-methylphenyl)sulfonyl-N-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53096746

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (CID 95080523) is methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1.
What is the InChIKey of methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The InChIKey is QCOBHGFECRXTOO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-16-7-10-20(11-8-16)34(30,31)27-15-23(33-22-12-9-17(2)13-21(22)27)24(28)26-19-6-4-5-18(14-19)25(29)32-3/h4-14,23H,15H2,1-3H3,(H,26,28)/t23-/m1/s1.
What are the key properties of methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate has a molecular weight of 480.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 95080523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).