N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

C39H35Cl2FN4O4S — CID 19783225

IUPACN-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1
InChIInChI=1S/C39H35Cl2FN4O4S/c1-3-5-14-34-30(36(24-43)46(44-34)35-23-27(19-20-32(35)41)37(47)15-6-4-2)21-26-18-17-25(22-33(26)42)28-11-8-10-16-38(28)51(49,50)45-39(48)29-12-7-9-13-31(29)40/h7-13,16-20,22-23H,3-6,14-15,21H2,1-2H3,(H,45,48)
InChIKeyCXJKDVGROXSVAD-UHFFFAOYSA-N
MW745.70 g/mol
LogP9.28
Rot. Bonds14

About N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide

N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 19783225) has the molecular formula C39H35Cl2FN4O4S and a molecular weight of 745.70 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
PubChem CID19783225
Molecular FormulaC39H35Cl2FN4O4S
Molecular Weight745.70 g/mol
Exact Mass744.17
IUPAC NameN-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1
InChIInChI=1S/C39H35Cl2FN4O4S/c1-3-5-14-34-30(36(24-43)46(44-34)35-23-27(19-20-32(35)41)37(47)15-6-4-2)21-26-18-17-25(22-33(26)42)28-11-8-10-16-38(28)51(49,50)45-39(48)29-12-7-9-13-31(29)40/h7-13,16-20,22-23H,3-6,14-15,21H2,1-2H3,(H,45,48)
InChIKeyCXJKDVGROXSVAD-UHFFFAOYSA-N
XLogP9.28
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.70
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 19783225) is N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3F)c2C#N)c1.
What is the InChIKey of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is CXJKDVGROXSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35Cl2FN4O4S/c1-3-5-14-34-30(36(24-43)46(44-34)35-23-27(19-20-32(35)41)37(47)15-6-4-2)21-26-18-17-25(22-33(26)42)28-11-8-10-16-38(28)51(49,50)45-39(48)29-12-7-9-13-31(29)40/h7-13,16-20,22-23H,3-6,14-15,21H2,1-2H3,(H,45,48).
What are the key properties of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 745.70 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 19783225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).