methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H20Cl2N2O6S — CID 100797551

IUPACmethyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H20Cl2N2O6S/c1-29-20(26)18-11-24(16-5-3-4-6-17(16)30-18)19(25)12-23(31(2,27)28)10-13-7-8-14(21)15(22)9-13/h3-9,18H,10-12H2,1-2H3/t18-/m0/s1
InChIKeyIVLMPHKYDHGLKY-SFHVURJKSA-N
MW487.36 g/mol
LogP2.72
Rot. Bonds6

About methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100797551) has the molecular formula C20H20Cl2N2O6S and a molecular weight of 487.36 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100797551
Molecular FormulaC20H20Cl2N2O6S
Molecular Weight487.36 g/mol
Exact Mass486.04
IUPAC Namemethyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C20H20Cl2N2O6S/c1-29-20(26)18-11-24(16-5-3-4-6-17(16)30-18)19(25)12-23(31(2,27)28)10-13-7-8-14(21)15(22)9-13/h3-9,18H,10-12H2,1-2H3/t18-/m0/s1
InChIKeyIVLMPHKYDHGLKY-SFHVURJKSA-N
XLogP2.72
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-4-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796083
methyl 4-[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770
(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050675
methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797475
methyl (2R)-4-[2-[methylsulfonyl(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100794847
methyl (2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792083
methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179901
methyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179730
methyl 4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179720
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
methyl (2R)-4-[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100793706
methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179850

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100797551) is methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IVLMPHKYDHGLKY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6S/c1-29-20(26)18-11-24(16-5-3-4-6-17(16)30-18)19(25)12-23(31(2,27)28)10-13-7-8-14(21)15(22)9-13/h3-9,18H,10-12H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 487.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).