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

C22H25ClN2O7S — CID 125050736

IUPACmethyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1Cl
InChIInChI=1S/C22H25ClN2O7S/c1-4-24(33(28,29)15-10-11-18(31-5-2)16(23)12-15)14-21(26)25-13-20(22(27)30-3)32-19-9-7-6-8-17(19)25/h6-12,20H,4-5,13-14H2,1-3H3/t20-/m1/s1
InChIKeyYERQEMUZGVEDAJ-HXUWFJFHSA-N
MW496.97 g/mol
LogP2.72
Rot. Bonds8

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

methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 125050736) has the molecular formula C22H25ClN2O7S and a molecular weight of 496.97 g/mol. Its IUPAC name is methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID125050736
Molecular FormulaC22H25ClN2O7S
Molecular Weight496.97 g/mol
Exact Mass496.11
IUPAC Namemethyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1Cl
InChIInChI=1S/C22H25ClN2O7S/c1-4-24(33(28,29)15-10-11-18(31-5-2)16(23)12-15)14-21(26)25-13-20(22(27)30-3)32-19-9-7-6-8-17(19)25/h6-12,20H,4-5,13-14H2,1-3H3/t20-/m1/s1
InChIKeyYERQEMUZGVEDAJ-HXUWFJFHSA-N
XLogP2.72
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]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 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
methyl 4-[2-[(4-ethoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159296
methyl 4-[2-[(4-bromophenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133260991
4-[2-[benzyl-(3-chloro-4-ethoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159355
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-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770
methyl (2R)-4-[2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100796491
4-[2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260969
methyl 4-[2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133239012
(2R)-4-[2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048220
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 (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 125050736) is methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2C[C@H](C(=O)OC)Oc3ccccc32)cc1Cl.
What is the InChIKey of methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is YERQEMUZGVEDAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN2O7S/c1-4-24(33(28,29)15-10-11-18(31-5-2)16(23)12-15)14-21(26)25-13-20(22(27)30-3)32-19-9-7-6-8-17(19)25/h6-12,20H,4-5,13-14H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 496.97 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 125050736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).