N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

C24H25ClN2O5S2 — CID 30221077

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C24H25ClN2O5S2/c1-31-21-13-12-19(14-22(21)32-2)27(34(3,29)30)15-24(28)26-20-6-4-5-7-23(20)33-16-17-8-10-18(25)11-9-17/h4-14H,15-16H2,1-3H3,(H,26,28)
InChIKeyQQZZEXXPZOOVEO-UHFFFAOYSA-N
MW521.06 g/mol
LogP5.05
Rot. Bonds10

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 30221077) has the molecular formula C24H25ClN2O5S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID30221077
Molecular FormulaC24H25ClN2O5S2
Molecular Weight521.06 g/mol
Exact Mass520.09
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C24H25ClN2O5S2/c1-31-21-13-12-19(14-22(21)32-2)27(34(3,29)30)15-24(28)26-20-6-4-5-7-23(20)33-16-17-8-10-18(25)11-9-17/h4-14H,15-16H2,1-3H3,(H,26,28)
InChIKeyQQZZEXXPZOOVEO-UHFFFAOYSA-N
XLogP5.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220188
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-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43898384
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892860
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892463
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43896921
N-(4-chlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1100013
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221166
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894222
N-(5-chloro-2-methylphenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 978401
N-(4-chloro-2-methylphenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 978398
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43897680

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 30221077) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is QQZZEXXPZOOVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c1-31-21-13-12-19(14-22(21)32-2)27(34(3,29)30)15-24(28)26-20-6-4-5-7-23(20)33-16-17-8-10-18(25)11-9-17/h4-14H,15-16H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 521.06 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30221077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).