2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C19H17ClFN5O5S2 — CID 30391020

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17ClFN5O5S2/c1-32(28,29)26(14-5-8-17(21)16(20)11-14)12-18(27)24-13-3-6-15(7-4-13)33(30,31)25-19-22-9-2-10-23-19/h2-11H,12H2,1H3,(H,24,27)(H,22,23,25)
InChIKeyISKGRZUKGIEBBD-UHFFFAOYSA-N
MW513.96 g/mol
LogP2.47
Rot. Bonds8

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 30391020) has the molecular formula C19H17ClFN5O5S2 and a molecular weight of 513.96 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID30391020
Molecular FormulaC19H17ClFN5O5S2
Molecular Weight513.96 g/mol
Exact Mass513.03
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17ClFN5O5S2/c1-32(28,29)26(14-5-8-17(21)16(20)11-14)12-18(27)24-13-3-6-15(7-4-13)33(30,31)25-19-22-9-2-10-23-19/h2-11H,12H2,1H3,(H,24,27)(H,22,23,25)
InChIKeyISKGRZUKGIEBBD-UHFFFAOYSA-N
XLogP2.47
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-phenylacetamide
CID 1260653
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563
2-(4-ethyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 92680973
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 126410627
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1315632
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43915685
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43881865
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 2239417
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43908968
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 99942412
2-(3-fluoro-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2197822
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43886818

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 30391020) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is ISKGRZUKGIEBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O5S2/c1-32(28,29)26(14-5-8-17(21)16(20)11-14)12-18(27)24-13-3-6-15(7-4-13)33(30,31)25-19-22-9-2-10-23-19/h2-11H,12H2,1H3,(H,24,27)(H,22,23,25).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 513.96 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 30391020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).