N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

C22H21ClFN3O5S2 — CID 43882420

IUPACN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C22H21ClFN3O5S2/c1-15-18(23)6-5-8-20(15)26-34(31,32)17-12-10-16(11-13-17)25-22(28)14-27(33(2,29)30)21-9-4-3-7-19(21)24/h3-13,26H,14H2,1-2H3,(H,25,28)
InChIKeyJWRIYRBZIFWXQQ-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.99
Rot. Bonds8

About N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 43882420) has the molecular formula C22H21ClFN3O5S2 and a molecular weight of 526.01 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID43882420
Molecular FormulaC22H21ClFN3O5S2
Molecular Weight526.01 g/mol
Exact Mass525.06
IUPAC NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C22H21ClFN3O5S2/c1-15-18(23)6-5-8-20(15)26-34(31,32)17-12-10-16(11-13-17)25-22(28)14-27(33(2,29)30)21-9-4-3-7-19(21)24/h3-13,26H,14H2,1-2H3,(H,25,28)
InChIKeyJWRIYRBZIFWXQQ-UHFFFAOYSA-N
XLogP3.99
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 126413055
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43881393
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880107
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880667
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1338522
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882163
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43881662
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3297636
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882335
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]acetamide
CID 43882330
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 1095277

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide (CID 43882420) is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is JWRIYRBZIFWXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O5S2/c1-15-18(23)6-5-8-20(15)26-34(31,32)17-12-10-16(11-13-17)25-22(28)14-27(33(2,29)30)21-9-4-3-7-19(21)24/h3-13,26H,14H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide?
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 526.01 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 43882420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).