N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide

C23H27ClN4O4S — CID 2080635

IUPACN-tert-butyl-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)(C)C)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H27ClN4O4S/c1-15-20(22(30)28(26(15)5)16-10-8-7-9-11-16)27(6)33(31,32)17-12-13-19(24)18(14-17)21(29)25-23(2,3)4/h7-14H,1-6H3,(H,25,29)
InChIKeyPBGDIVKLDSQVQD-UHFFFAOYSA-N
MW491.01 g/mol
LogP3.49
Rot. Bonds5

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

N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (PubChem CID 2080635) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
PubChem CID2080635
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC NameN-tert-butyl-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)(C)C)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H27ClN4O4S/c1-15-20(22(30)28(26(15)5)16-10-8-7-9-11-16)27(6)33(31,32)17-12-13-19(24)18(14-17)21(29)25-23(2,3)4/h7-14H,1-6H3,(H,25,29)
InChIKeyPBGDIVKLDSQVQD-UHFFFAOYSA-N
XLogP3.49
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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-(cyclopropylmethyl)-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 30752508
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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 4054894
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[[1-(2,4-dimethylphenyl)cyclopentyl]methyl]benzamide
CID 166346099
2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 6530610
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
(4-cyanophenyl)methyl 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23881876
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 23736794
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
CID 166345956

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The IUPAC name of N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (CID 2080635) is N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.
What is the SMILES notation for N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The canonical SMILES for N-tert-butyl-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)(C)C)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
The InChIKey is PBGDIVKLDSQVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c1-15-20(22(30)28(26(15)5)16-10-8-7-9-11-16)27(6)33(31,32)17-12-13-19(24)18(14-17)21(29)25-23(2,3)4/h7-14H,1-6H3,(H,25,29).
What are the key properties of N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?
N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide has a molecular weight of 491.01 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is sourced from PubChem (CID 2080635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).