N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C29H26ClFN2O4S2 — CID 43898969

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26ClFN2O4S2/c1-2-37-25-15-17-26(18-16-25)39(35,36)33(24-13-11-23(31)12-14-24)19-29(34)32-27-5-3-4-6-28(27)38-20-21-7-9-22(30)10-8-21/h3-18H,2,19-20H2,1H3,(H,32,34)
InChIKeyZJHOYRIRRASAPR-UHFFFAOYSA-N
MW585.12 g/mol
LogP7.00
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 43898969) has the molecular formula C29H26ClFN2O4S2 and a molecular weight of 585.12 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID43898969
Molecular FormulaC29H26ClFN2O4S2
Molecular Weight585.12 g/mol
Exact Mass584.10
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H26ClFN2O4S2/c1-2-37-25-15-17-26(18-16-25)39(35,36)33(24-13-11-23(31)12-14-24)19-29(34)32-27-5-3-4-6-28(27)38-20-21-7-9-22(30)10-8-21/h3-18H,2,19-20H2,1H3,(H,32,34)
InChIKeyZJHOYRIRRASAPR-UHFFFAOYSA-N
XLogP7.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.12
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892463
N-(4-chlorophenyl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126385893
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 30306819
N-(2-bromophenyl)-2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1362950
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
N-(3-chloro-2-methylphenyl)-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 126415808
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 1295912
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894578
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 43899050
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220188
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894634
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894222

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 43898969) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is ZJHOYRIRRASAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN2O4S2/c1-2-37-25-15-17-26(18-16-25)39(35,36)33(24-13-11-23(31)12-14-24)19-29(34)32-27-5-3-4-6-28(27)38-20-21-7-9-22(30)10-8-21/h3-18H,2,19-20H2,1H3,(H,32,34).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 585.12 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 43898969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).