methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C26H25BrN2O6S — CID 133179850

IUPACmethyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C26H25BrN2O6S/c1-18-7-13-21(14-8-18)36(32,33)28(15-19-9-11-20(27)12-10-19)17-25(30)29-16-24(26(31)34-2)35-23-6-4-3-5-22(23)29/h3-14,24H,15-17H2,1-2H3
InChIKeyIDHBTMRCOVGHIC-UHFFFAOYSA-N
MW573.47 g/mol
LogP3.92
Rot. Bonds7

About methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133179850) has the molecular formula C26H25BrN2O6S and a molecular weight of 573.47 g/mol. Its IUPAC name is methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133179850
Molecular FormulaC26H25BrN2O6S
Molecular Weight573.47 g/mol
Exact Mass572.06
IUPAC Namemethyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)C1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C26H25BrN2O6S/c1-18-7-13-21(14-8-18)36(32,33)28(15-19-9-11-20(27)12-10-19)17-25(30)29-16-24(26(31)34-2)35-23-6-4-3-5-22(23)29/h3-14,24H,15-17H2,1-2H3
InChIKeyIDHBTMRCOVGHIC-UHFFFAOYSA-N
XLogP3.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792083
(2R)-N-benzyl-4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125062277
methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
methyl 4-[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770
4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179914
(2S)-4-[2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100794067
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-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100790925
methyl (2R)-4-[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100793706
methyl (2S)-4-[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792424
(2S)-4-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100791790

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133179850) is methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)C1CN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is IDHBTMRCOVGHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O6S/c1-18-7-13-21(14-8-18)36(32,33)28(15-19-9-11-20(27)12-10-19)17-25(30)29-16-24(26(31)34-2)35-23-6-4-3-5-22(23)29/h3-14,24H,15-17H2,1-2H3.
What are the key properties of methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 573.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133179850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).