3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide

C22H19Cl2FN4O5S — CID 59935585

IUPAC3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(F)c(Cl)c2)cc1Cl)S(=O)(=O)c1cnc(C)nc1
InChIInChI=1S/C22H19Cl2FN4O5S/c1-3-20(35(33,34)13-9-26-11(2)27-10-13)22(32)28-17-8-19(30)18(7-15(17)24)29-21(31)12-4-5-16(25)14(23)6-12/h4-10,20,30H,3H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyRPBNCTVIZXWCEZ-UHFFFAOYSA-N
MW541.39 g/mol
LogP4.38
Rot. Bonds7

About 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide

3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide (PubChem CID 59935585) has the molecular formula C22H19Cl2FN4O5S and a molecular weight of 541.39 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
PubChem CID59935585
Molecular FormulaC22H19Cl2FN4O5S
Molecular Weight541.39 g/mol
Exact Mass540.04
IUPAC Name3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(F)c(Cl)c2)cc1Cl)S(=O)(=O)c1cnc(C)nc1
InChIInChI=1S/C22H19Cl2FN4O5S/c1-3-20(35(33,34)13-9-26-11(2)27-10-13)22(32)28-17-8-19(30)18(7-15(17)24)29-21(31)12-4-5-16(25)14(23)6-12/h4-10,20,30H,3H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyRPBNCTVIZXWCEZ-UHFFFAOYSA-N
XLogP4.38
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[2-chloro-4-(2-hydrazinylidenepropanoylamino)-5-hydroxyphenyl]-2-(4-chlorophenyl)sulfonylbutanamide
CID 59062155
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
CID 20742621
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-3-carboxamide
CID 18740299
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775
4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
CID 20742613

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide (CID 59935585) is 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(F)c(Cl)c2)cc1Cl)S(=O)(=O)c1cnc(C)nc1.
What is the InChIKey of 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide?
The InChIKey is RPBNCTVIZXWCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O5S/c1-3-20(35(33,34)13-9-26-11(2)27-10-13)22(32)28-17-8-19(30)18(7-15(17)24)29-21(31)12-4-5-16(25)14(23)6-12/h4-10,20,30H,3H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide?
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide has a molecular weight of 541.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 59935585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).