ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

C19H19ClN2O6S — CID 92646712

IUPACethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C19H19ClN2O6S/c1-3-27-19(24)13-6-4-5-7-14(13)21-18(23)17-11-22(29(2,25)26)15-10-12(20)8-9-16(15)28-17/h4-10,17H,3,11H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyOHAVQXVMMLFKQP-QGZVFWFLSA-N
MW438.89 g/mol
LogP2.68
Rot. Bonds5

About ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate

ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (PubChem CID 92646712) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
PubChem CID92646712
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Nameethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C19H19ClN2O6S/c1-3-27-19(24)13-6-4-5-7-14(13)21-18(23)17-11-22(29(2,25)26)15-10-12(20)8-9-16(15)28-17/h4-10,17H,3,11H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyOHAVQXVMMLFKQP-QGZVFWFLSA-N
XLogP2.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-methyl-3-[[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate
CID 94021843
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905894
(2R)-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30398455
(2S)-6-chloro-N-(2-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491385
(2S)-6-chloro-4-methylsulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28565406
(2S)-6-chloro-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92683974
N-(2-benzoyl-4-chlorophenyl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43885553
(2S)-6-chloro-4-methylsulfonyl-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492000
(2R)-6-chloro-N-(2,5-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490386
(2R)-6-chloro-N-(2,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490360
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
methyl 3-[[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4-methylbenzoate
CID 92671991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate (CID 92646712) is ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
The InChIKey is OHAVQXVMMLFKQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-3-27-19(24)13-6-4-5-7-14(13)21-18(23)17-11-22(29(2,25)26)15-10-12(20)8-9-16(15)28-17/h4-10,17H,3,11H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate?
ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate has a molecular weight of 438.89 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92646712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).