methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate

C25H20BrClN2O5S2 — CID 43872017

IUPACmethyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C25H20BrClN2O5S2/c1-34-25(31)23-13-17-12-20(8-11-22(17)35-23)28-24(30)15-29(14-16-2-4-18(26)5-3-16)36(32,33)21-9-6-19(27)7-10-21/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyYIIMOFYPBMCCEB-UHFFFAOYSA-N
MW607.94 g/mol
LogP5.93
Rot. Bonds8

About methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 43872017) has the molecular formula C25H20BrClN2O5S2 and a molecular weight of 607.94 g/mol. Its IUPAC name is methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID43872017
Molecular FormulaC25H20BrClN2O5S2
Molecular Weight607.94 g/mol
Exact Mass605.97
IUPAC Namemethyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1
InChIInChI=1S/C25H20BrClN2O5S2/c1-34-25(31)23-13-17-12-20(8-11-22(17)35-23)28-24(30)15-29(14-16-2-4-18(26)5-3-16)36(32,33)21-9-6-19(27)7-10-21/h2-13H,14-15H2,1H3,(H,28,30)
InChIKeyYIIMOFYPBMCCEB-UHFFFAOYSA-N
XLogP5.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 100792937
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126065599
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28543490
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 126065452
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 100792074
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126095605
N-(4-bromo-2,6-dimethylphenyl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 100797904
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide
CID 100794127
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 43872017) is methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)CN(Cc3ccc(Br)cc3)S(=O)(=O)c3ccc(Cl)cc3)ccc2s1.
What is the InChIKey of methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is YIIMOFYPBMCCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O5S2/c1-34-25(31)23-13-17-12-20(8-11-22(17)35-23)28-24(30)15-29(14-16-2-4-18(26)5-3-16)36(32,33)21-9-6-19(27)7-10-21/h2-13H,14-15H2,1H3,(H,28,30).
What are the key properties of methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 607.94 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43872017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).