methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

C22H26N2O6S — CID 38105890

IUPACmethyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C22H26N2O6S/c1-22(2,3)15-9-10-18-17(12-15)24(31(5,27)28)13-19(30-18)20(25)23-16-8-6-7-14(11-16)21(26)29-4/h6-12,19H,13H2,1-5H3,(H,23,25)/t19-/m1/s1
InChIKeyRAHKQXJBOYCIOG-LJQANCHMSA-N
MW446.53 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (PubChem CID 38105890) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
PubChem CID38105890
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namemethyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1
InChIInChI=1S/C22H26N2O6S/c1-22(2,3)15-9-10-18-17(12-15)24(31(5,27)28)13-19(30-18)20(25)23-16-8-6-7-14(11-16)21(26)29-4/h6-12,19H,13H2,1-5H3,(H,23,25)/t19-/m1/s1
InChIKeyRAHKQXJBOYCIOG-LJQANCHMSA-N
XLogP2.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 4-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43920312
methyl 3-[(6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]benzoate
CID 43926231
methyl 3-[(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-4-chlorobenzoate
CID 43925130
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196
ethyl 3-[[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021787
methyl 3-[(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carbonyl)amino]benzoate
CID 43926235
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
methyl 3-[[(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 95080523
(2S)-6-tert-butyl-4-methylsulfonyl-N-(4-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100505828
(2S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (CID 38105890) is methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)c1.
What is the InChIKey of methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The InChIKey is RAHKQXJBOYCIOG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-22(2,3)15-9-10-18-17(12-15)24(31(5,27)28)13-19(30-18)20(25)23-16-8-6-7-14(11-16)21(26)29-4/h6-12,19H,13H2,1-5H3,(H,23,25)/t19-/m1/s1.
What are the key properties of methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate has a molecular weight of 446.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 38105890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).