methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C25H23FN2O6S — CID 100790925

IUPACmethyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C25H23FN2O6S/c1-33-25(30)23-16-28(21-9-5-6-10-22(21)34-23)24(29)17-27(15-18-7-3-2-4-8-18)35(31,32)20-13-11-19(26)12-14-20/h2-14,23H,15-17H2,1H3/t23-/m0/s1
InChIKeyTXYFCKFYBGDNBH-QHCPKHFHSA-N
MW498.53 g/mol
LogP2.98
Rot. Bonds7

About methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 100790925) has the molecular formula C25H23FN2O6S and a molecular weight of 498.53 g/mol. Its IUPAC name is methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID100790925
Molecular FormulaC25H23FN2O6S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Namemethyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C25H23FN2O6S/c1-33-25(30)23-16-28(21-9-5-6-10-22(21)34-23)24(29)17-27(15-18-7-3-2-4-8-18)35(31,32)20-13-11-19(26)12-14-20/h2-14,23H,15-17H2,1H3/t23-/m0/s1
InChIKeyTXYFCKFYBGDNBH-QHCPKHFHSA-N
XLogP2.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179720
methyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179730
methyl (2S)-4-[2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797475
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
4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179856
(2R)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062286
(2S)-N-benzyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793265
(2S)-4-[2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100793186
(2S)-N-benzyl-4-[2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100792122
methyl (2S)-4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100791016
methyl 4-[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 100790925) is methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is TXYFCKFYBGDNBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23FN2O6S/c1-33-25(30)23-16-28(21-9-5-6-10-22(21)34-23)24(29)17-27(15-18-7-3-2-4-8-18)35(31,32)20-13-11-19(26)12-14-20/h2-14,23H,15-17H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 498.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 100790925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).