methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C22H26N2O6S — CID 100781237

IUPACmethyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H26N2O6S/c1-5-23(31(27,28)20-12-15(2)10-11-16(20)3)14-21(25)24-13-19(22(26)29-4)30-18-9-7-6-8-17(18)24/h6-12,19H,5,13-14H2,1-4H3/t19-/m0/s1
InChIKeyFCHZEKGPIIJUOP-IBGZPJMESA-N
MW446.53 g/mol
LogP2.28
Rot. Bonds6

About methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100781237) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100781237
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Namemethyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H26N2O6S/c1-5-23(31(27,28)20-12-15(2)10-11-16(20)3)14-21(25)24-13-19(22(26)29-4)30-18-9-7-6-8-17(18)24/h6-12,19H,5,13-14H2,1-4H3/t19-/m0/s1
InChIKeyFCHZEKGPIIJUOP-IBGZPJMESA-N
XLogP2.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
N-benzyl-4-[2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255069
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
4-[2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133255029
4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180010
methyl (2R)-4-[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100793706
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-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179850
methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159296
methyl 4-[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770
N-benzyl-4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133180009

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100781237) is methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCN(CC(=O)N1C[C@@H](C(=O)OC)Oc2ccccc21)S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is FCHZEKGPIIJUOP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-5-23(31(27,28)20-12-15(2)10-11-16(20)3)14-21(25)24-13-19(22(26)29-4)30-18-9-7-6-8-17(18)24/h6-12,19H,5,13-14H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.28, 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-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100781237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).