N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide

C28H33ClN4O4S — CID 4054894

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)C3CC4CCC3C4)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H33ClN4O4S/c1-17(23-15-19-10-11-20(23)14-19)30-27(34)24-16-22(12-13-25(24)29)38(36,37)32(4)26-18(2)31(3)33(28(26)35)21-8-6-5-7-9-21/h5-9,12-13,16-17,19-20,23H,10-11,14-15H2,1-4H3,(H,30,34)
InChIKeyBPMNBYGRVUYQEA-UHFFFAOYSA-N
MW557.12 g/mol
LogP4.52
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (PubChem CID 4054894) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
PubChem CID4054894
Molecular FormulaC28H33ClN4O4S
Molecular Weight557.12 g/mol
Exact Mass556.19
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)C3CC4CCC3C4)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C28H33ClN4O4S/c1-17(23-15-19-10-11-20(23)14-19)30-27(34)24-16-22(12-13-25(24)29)38(36,37)32(4)26-18(2)31(3)33(28(26)35)21-8-6-5-7-9-21/h5-9,12-13,16-17,19-20,23H,10-11,14-15H2,1-4H3,(H,30,34)
InChIKeyBPMNBYGRVUYQEA-UHFFFAOYSA-N
XLogP4.52
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.12
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 30752508
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CID 4658785
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2080635
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(2-methylsulfanylphenyl)benzamide
CID 2367826
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2348540
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 43009311
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide
CID 166347603
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
CID 124815303
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
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CID 98258780

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (CID 4054894) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)NC(C)C3CC4CCC3C4)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The InChIKey is BPMNBYGRVUYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-17(23-15-19-10-11-20(23)14-19)30-27(34)24-16-22(12-13-25(24)29)38(36,37)32(4)26-18(2)31(3)33(28(26)35)21-8-6-5-7-9-21/h5-9,12-13,16-17,19-20,23H,10-11,14-15H2,1-4H3,(H,30,34).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide has a molecular weight of 557.12 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is sourced from PubChem (CID 4054894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).