N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide

C22H17BrClN3O3S2 — CID 100792937

IUPACN-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2sncc2c1
InChIInChI=1S/C22H17BrClN3O3S2/c23-17-3-1-15(2-4-17)13-27(32(29,30)20-8-5-18(24)6-9-20)14-22(28)26-19-7-10-21-16(11-19)12-25-31-21/h1-12H,13-14H2,(H,26,28)
InChIKeyFTCLMBKRDJJGMX-UHFFFAOYSA-N
MW550.89 g/mol
LogP5.54
Rot. Bonds7

About N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide

N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide (PubChem CID 100792937) has the molecular formula C22H17BrClN3O3S2 and a molecular weight of 550.89 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
PubChem CID100792937
Molecular FormulaC22H17BrClN3O3S2
Molecular Weight550.89 g/mol
Exact Mass548.96
IUPAC NameN-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2sncc2c1
InChIInChI=1S/C22H17BrClN3O3S2/c23-17-3-1-15(2-4-17)13-27(32(29,30)20-8-5-18(24)6-9-20)14-22(28)26-19-7-10-21-16(11-19)12-25-31-21/h1-12H,13-14H2,(H,26,28)
InChIKeyFTCLMBKRDJJGMX-UHFFFAOYSA-N
XLogP5.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 100792074
N-(1,2-benzothiazol-5-yl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 100795907
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43872017
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126065599
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-cyanophenyl)acetamide
CID 100794127
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-chloro-2-methylphenyl)acetamide
CID 126065452
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(2,4-dichlorophenyl)acetamide
CID 126096666
N-(4-bromo-2,6-dimethylphenyl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 100797904
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 28544810
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126325627
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide (CID 100792937) is N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2sncc2c1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide?
The InChIKey is FTCLMBKRDJJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O3S2/c23-17-3-1-15(2-4-17)13-27(32(29,30)20-8-5-18(24)6-9-20)14-22(28)26-19-7-10-21-16(11-19)12-25-31-21/h1-12H,13-14H2,(H,26,28).
What are the key properties of N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide?
N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide has a molecular weight of 550.89 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100792937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).