methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C21H23ClN2O7S — CID 133159376

IUPACmethyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCN(CC(=O)N1CC(C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H23ClN2O7S/c1-4-23(32(27,28)14-9-10-17(29-2)15(22)11-14)13-20(25)24-12-19(21(26)30-3)31-18-8-6-5-7-16(18)24/h5-11,19H,4,12-13H2,1-3H3
InChIKeyJPJVVWCXXBGUMG-UHFFFAOYSA-N
MW482.94 g/mol
LogP2.33
Rot. Bonds7

About methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133159376) has the molecular formula C21H23ClN2O7S and a molecular weight of 482.94 g/mol. Its IUPAC name is methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133159376
Molecular FormulaC21H23ClN2O7S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Namemethyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCN(CC(=O)N1CC(C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C21H23ClN2O7S/c1-4-23(32(27,28)14-9-10-17(29-2)15(22)11-14)13-20(25)24-12-19(21(26)30-3)31-18-8-6-5-7-16(18)24/h5-11,19H,4,12-13H2,1-3H3
InChIKeyJPJVVWCXXBGUMG-UHFFFAOYSA-N
XLogP2.33
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
methyl (2R)-4-[2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796491
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133178411
methyl (2S)-4-[2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100781237
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-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
methyl 4-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179730
methyl (2R)-4-[2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100792083

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133159376) is methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCN(CC(=O)N1CC(C(=O)OC)Oc2ccccc21)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is JPJVVWCXXBGUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7S/c1-4-23(32(27,28)14-9-10-17(29-2)15(22)11-14)13-20(25)24-12-19(21(26)30-3)31-18-8-6-5-7-16(18)24/h5-11,19H,4,12-13H2,1-3H3.
What are the key properties of methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 482.94 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).