methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C22H26N2O7S — CID 133159296

IUPACmethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C(=O)OC)Oc3ccccc32)cc1C
InChIInChI=1S/C22H26N2O7S/c1-5-30-18-11-10-16(12-15(18)2)32(27,28)23(3)14-21(25)24-13-20(22(26)29-4)31-19-9-7-6-8-17(19)24/h6-12,20H,5,13-14H2,1-4H3
InChIKeyJRWIMUNGKXTVLC-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133159296) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133159296
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Namemethyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C(=O)OC)Oc3ccccc32)cc1C
InChIInChI=1S/C22H26N2O7S/c1-5-30-18-11-10-16(12-15(18)2)32(27,28)23(3)14-21(25)24-13-20(22(26)29-4)31-19-9-7-6-8-17(19)24/h6-12,20H,5,13-14H2,1-4H3
InChIKeyJRWIMUNGKXTVLC-UHFFFAOYSA-N
XLogP1.98
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

(2S)-N-benzyl-4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100797262
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239012
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
methyl (2S)-4-[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792424
methyl (2R)-4-[2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796491
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133179939
methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100781237
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
methyl 4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159320
methyl (2S)-4-[2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133159296) is methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C(=O)OC)Oc3ccccc32)cc1C.
What is the InChIKey of methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is JRWIMUNGKXTVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-5-30-18-11-10-16(12-15(18)2)32(27,28)23(3)14-21(25)24-13-20(22(26)29-4)31-19-9-7-6-8-17(19)24/h6-12,20H,5,13-14H2,1-4H3.
What are the key properties of methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 462.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133159296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).