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

C33H38ClN5O4S — CID 166347603

IUPAC2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(CCN4CCC(C)CC4)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H38ClN5O4S/c1-23-15-18-38(19-16-23)20-17-25-9-8-10-26(21-25)35-32(40)29-22-28(13-14-30(29)34)44(42,43)37(4)31-24(2)36(3)39(33(31)41)27-11-6-5-7-12-27/h5-14,21-23H,15-20H2,1-4H3,(H,35,40)
InChIKeyKQQCNFDQPIVZKN-UHFFFAOYSA-N
MW636.22 g/mol
LogP5.49
Rot. Bonds9

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

2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide (PubChem CID 166347603) has the molecular formula C33H38ClN5O4S and a molecular weight of 636.22 g/mol. Its IUPAC name is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide
PubChem CID166347603
Molecular FormulaC33H38ClN5O4S
Molecular Weight636.22 g/mol
Exact Mass635.23
IUPAC Name2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide
SMILESCc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(CCN4CCC(C)CC4)c3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H38ClN5O4S/c1-23-15-18-38(19-16-23)20-17-25-9-8-10-26(21-25)35-32(40)29-22-28(13-14-30(29)34)44(42,43)37(4)31-24(2)36(3)39(33(31)41)27-11-6-5-7-12-27/h5-14,21-23H,15-20H2,1-4H3,(H,35,40)
InChIKeyKQQCNFDQPIVZKN-UHFFFAOYSA-N
XLogP5.49
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.22
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4658785
2-chloro-N-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508
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]-N-(2-methylsulfanylphenyl)benzamide
CID 2367826
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 78785930
2-chloro-N-(2,4-dimethoxyphenyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 2348540
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
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
N-[(3-bromophenyl)methyl]-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(thian-4-yl)benzamide
CID 166347797
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(3-fluorophenyl)benzamide
CID 26579440
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
CID 166346099
3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-(4-iodophenyl)benzamide
CID 42908761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide?
The IUPAC name of 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) is 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(CCN4CCC(C)CC4)c3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide?
The InChIKey is KQQCNFDQPIVZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O4S/c1-23-15-18-38(19-16-23)20-17-25-9-8-10-26(21-25)35-32(40)29-22-28(13-14-30(29)34)44(42,43)37(4)31-24(2)36(3)39(33(31)41)27-11-6-5-7-12-27/h5-14,21-23H,15-20H2,1-4H3,(H,35,40).
What are the key properties of 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide?
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide has a molecular weight of 636.22 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]benzamide is sourced from PubChem (CID 166347603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).