4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide

C22H23ClN4O5S — CID 1022002

IUPAC4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H23ClN4O5S/c1-15-20(22(29)27(25(15)2)17-6-4-3-5-7-17)24-21(28)16-8-9-18(23)19(14-16)33(30,31)26-10-12-32-13-11-26/h3-9,14H,10-13H2,1-2H3,(H,24,28)
InChIKeyYIFQZQFPLTVVKD-UHFFFAOYSA-N
MW490.97 g/mol
LogP2.41
Rot. Bonds5

About 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide

4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 1022002) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID1022002
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC Name4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H23ClN4O5S/c1-15-20(22(29)27(25(15)2)17-6-4-3-5-7-17)24-21(28)16-8-9-18(23)19(14-16)33(30,31)26-10-12-32-13-11-26/h3-9,14H,10-13H2,1-2H3,(H,24,28)
InChIKeyYIFQZQFPLTVVKD-UHFFFAOYSA-N
XLogP2.41
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

n-(3-Acetylphenyl)-4-chloro-3-(4-morpholinylsulfonyl)benzamide
CID 1101763
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2085005
2,4-dichloro-N-(3-fluorophenyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1356130
2,4-dichloro-N-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 2334818
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 3158002
4-chloro-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 997370
N-(3-Bromo-phenyl)-4-chloro-3-(morpholine-4-sulfonyl)-benzamide
CID 1101791
2,4-dichloro-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1108158
N-(2-chlorophenyl)-4-(morpholinosulfonyl)benzamide
CID 1152895
N-[4-(benzoylamino)phenyl]-4-chloro-3-(4-morpholinylsulfonyl)benzamide
CID 1355582
N-(4-chlorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1548697
2-chloro-5-(dimethylsulfamoyl)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 2085100

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 1022002) is 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide is Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is YIFQZQFPLTVVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-15-20(22(29)27(25(15)2)17-6-4-3-5-7-17)24-21(28)16-8-9-18(23)19(14-16)33(30,31)26-10-12-32-13-11-26/h3-9,14H,10-13H2,1-2H3,(H,24,28).
What are the key properties of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide?
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 490.97 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 1022002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).