methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate

C19H18BrNO4S2 — CID 66907336

IUPACmethyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18BrNO4S2/c1-13(19(22)25-2)12-21(27(23,24)14-8-4-3-5-9-14)18-17(20)15-10-6-7-11-16(15)26-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeySBPBWQLGTJVCJQ-CYBMUJFWSA-N
MW468.39 g/mol
LogP4.67
Rot. Bonds6

About methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate

methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate (PubChem CID 66907336) has the molecular formula C19H18BrNO4S2 and a molecular weight of 468.39 g/mol. Its IUPAC name is methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
PubChem CID66907336
Molecular FormulaC19H18BrNO4S2
Molecular Weight468.39 g/mol
Exact Mass466.99
IUPAC Namemethyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H18BrNO4S2/c1-13(19(22)25-2)12-21(27(23,24)14-8-4-3-5-9-14)18-17(20)15-10-6-7-11-16(15)26-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeySBPBWQLGTJVCJQ-CYBMUJFWSA-N
XLogP4.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate 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

N-(3-bromo-1-benzothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 66907960
N-(3-bromo-1-benzothiophen-2-yl)-N-(2-phenylethyl)benzenesulfonamide
CID 66907122
4-[(3-bromo-1-benzothiophen-2-yl)-[2-(dimethylamino)ethyl]sulfamoyl]benzoic acid
CID 66906908
N-(3-bromo-1-benzothiophen-2-yl)-N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]benzenesulfonamide
CID 91010360
N-(3-bromo-1-benzothiophen-2-yl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 66906844
4-amino-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907339
methyl 3-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylpropanoate
CID 66115596
N-(3-bromo-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907187
N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(tetrazolidin-5-yl)benzenesulfonamide
CID 76641653
4-amino-3-bromo-N-(3-bromo-1-benzothiophen-2-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 66907092
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
3-bromo-N-(dimethylsulfamoyl)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1-benzothiophen-2-amine
CID 66907636

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate (CID 66907336) is methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate is COC(=O)[C@H](C)CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
The InChIKey is SBPBWQLGTJVCJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18BrNO4S2/c1-13(19(22)25-2)12-21(27(23,24)14-8-4-3-5-9-14)18-17(20)15-10-6-7-11-16(15)26-18/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate?
methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate has a molecular weight of 468.39 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[benzenesulfonyl-(3-bromo-1-benzothiophen-2-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 66907336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).