methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate

C19H21BrN2O6S — CID 52908538

IUPACmethyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
SMILESCNS(=O)(=O)c1cc(C(=O)N[C@H](CC(=O)OC)c2cccc(Br)c2)ccc1OC
InChIInChI=1S/C19H21BrN2O6S/c1-21-29(25,26)17-10-13(7-8-16(17)27-2)19(24)22-15(11-18(23)28-3)12-5-4-6-14(20)9-12/h4-10,15,21H,11H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyGAXMYWIUKDGSHS-OAHLLOKOSA-N
MW485.36 g/mol
LogP2.40
Rot. Bonds8

About methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate

methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate (PubChem CID 52908538) has the molecular formula C19H21BrN2O6S and a molecular weight of 485.36 g/mol. Its IUPAC name is methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
PubChem CID52908538
Molecular FormulaC19H21BrN2O6S
Molecular Weight485.36 g/mol
Exact Mass484.03
IUPAC Namemethyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
SMILESCNS(=O)(=O)c1cc(C(=O)N[C@H](CC(=O)OC)c2cccc(Br)c2)ccc1OC
InChIInChI=1S/C19H21BrN2O6S/c1-21-29(25,26)17-10-13(7-8-16(17)27-2)19(24)22-15(11-18(23)28-3)12-5-4-6-14(20)9-12/h4-10,15,21H,11H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyGAXMYWIUKDGSHS-OAHLLOKOSA-N
XLogP2.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[[3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 46637244
N-(3-bromophenyl)-4-methoxy-3-(methylsulfamoyl)benzamide
CID 40742194
N-[(1S)-1-(3-bromophenyl)ethyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 28557646
N-[2-(3-bromophenoxy)ethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55975758
N-[1-(3-bromophenyl)ethyl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 43874000
methyl 3-(4-fluorophenyl)-3-[[4-methoxy-3-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55995317
N-[1-(4-chlorophenyl)propyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 51317743
N-[(1S)-1-(3-bromophenyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 28557745
4-methoxy-3-(methylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 40742236
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 28557669
4-methoxy-3-(methylsulfamoyl)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 40742244

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate (CID 52908538) is methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate is CNS(=O)(=O)c1cc(C(=O)N[C@H](CC(=O)OC)c2cccc(Br)c2)ccc1OC.
What is the InChIKey of methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate?
The InChIKey is GAXMYWIUKDGSHS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21BrN2O6S/c1-21-29(25,26)17-10-13(7-8-16(17)27-2)19(24)22-15(11-18(23)28-3)12-5-4-6-14(20)9-12/h4-10,15,21H,11H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate?
methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate has a molecular weight of 485.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-bromophenyl)-3-[[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 52908538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).