2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide

C23H22BrClN2O3S2 — CID 43898384

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
SMILESCc1cc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C23H22BrClN2O3S2/c1-16-13-19(11-12-20(16)24)27(32(2,29)30)14-23(28)26-21-5-3-4-6-22(21)31-15-17-7-9-18(25)10-8-17/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyURAAOZOFZQDMLC-UHFFFAOYSA-N
MW553.93 g/mol
LogP6.11
Rot. Bonds8

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide (PubChem CID 43898384) has the molecular formula C23H22BrClN2O3S2 and a molecular weight of 553.93 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
PubChem CID43898384
Molecular FormulaC23H22BrClN2O3S2
Molecular Weight553.93 g/mol
Exact Mass551.99
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
SMILESCc1cc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C23H22BrClN2O3S2/c1-16-13-19(11-12-20(16)24)27(32(2,29)30)14-23(28)26-21-5-3-4-6-22(21)31-15-17-7-9-18(25)10-8-17/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyURAAOZOFZQDMLC-UHFFFAOYSA-N
XLogP6.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.93
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219433
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 17052672
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221077
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220188
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43893066
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 43899050
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892948
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 43901121
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43896921
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894578
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 92686139
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892463

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide (CID 43898384) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide is Cc1cc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
The InChIKey is URAAOZOFZQDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O3S2/c1-16-13-19(11-12-20(16)24)27(32(2,29)30)14-23(28)26-21-5-3-4-6-22(21)31-15-17-7-9-18(25)10-8-17/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide has a molecular weight of 553.93 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 43898384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).