N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide

C27H23ClFN3O5S2 — CID 3428326

IUPACN-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23ClFN3O5S2/c1-19-7-8-20(28)17-26(19)31-38(34,35)24-15-11-22(12-16-24)30-27(33)18-32(23-5-3-2-4-6-23)39(36,37)25-13-9-21(29)10-14-25/h2-17,31H,18H2,1H3,(H,30,33)
InChIKeyPYCDIBKBCWXQCA-UHFFFAOYSA-N
MW588.08 g/mol
LogP5.42
Rot. Bonds9

About N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide

N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide (PubChem CID 3428326) has the molecular formula C27H23ClFN3O5S2 and a molecular weight of 588.08 g/mol. Its IUPAC name is N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
PubChem CID3428326
Molecular FormulaC27H23ClFN3O5S2
Molecular Weight588.08 g/mol
Exact Mass587.08
IUPAC NameN-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23ClFN3O5S2/c1-19-7-8-20(28)17-26(19)31-38(34,35)24-15-11-22(12-16-24)30-27(33)18-32(23-5-3-2-4-6-23)39(36,37)25-13-9-21(29)10-14-25/h2-17,31H,18H2,1H3,(H,30,33)
InChIKeyPYCDIBKBCWXQCA-UHFFFAOYSA-N
XLogP5.42
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43882365
2-[N-(benzenesulfonyl)anilino]-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43880207
N-(4-fluorophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2973617
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881710
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-fluorophenyl)acetamide
CID 3611003
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881631
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1337068
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 5214646
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43881556
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 126414676
N-(4-acetamidophenyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126153307
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880905

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide (CID 3428326) is N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
The InChIKey is PYCDIBKBCWXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O5S2/c1-19-7-8-20(28)17-26(19)31-38(34,35)24-15-11-22(12-16-24)30-27(33)18-32(23-5-3-2-4-6-23)39(36,37)25-13-9-21(29)10-14-25/h2-17,31H,18H2,1H3,(H,30,33).
What are the key properties of N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide has a molecular weight of 588.08 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3428326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).