N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

C29H29Cl2N5O3S — CID 46842632

IUPACN-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H29Cl2N5O3S/c1-20-27(28(31)34(2)32-20)40(38,39)33-29(37)22-9-13-25(14-10-22)36-17-15-35(16-18-36)19-23-5-3-4-6-26(23)21-7-11-24(30)12-8-21/h3-14H,15-19H2,1-2H3,(H,33,37)
InChIKeyZNDKAGYBLMFUNI-UHFFFAOYSA-N
MW598.56 g/mol
LogP5.14
Rot. Bonds7

About N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 46842632) has the molecular formula C29H29Cl2N5O3S and a molecular weight of 598.56 g/mol. Its IUPAC name is N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID46842632
Molecular FormulaC29H29Cl2N5O3S
Molecular Weight598.56 g/mol
Exact Mass597.14
IUPAC NameN-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C29H29Cl2N5O3S/c1-20-27(28(31)34(2)32-20)40(38,39)33-29(37)22-9-13-25(14-10-22)36-17-15-35(16-18-36)19-23-5-3-4-6-26(23)21-7-11-24(30)12-8-21/h3-14H,15-19H2,1-2H3,(H,33,37)
InChIKeyZNDKAGYBLMFUNI-UHFFFAOYSA-N
XLogP5.14
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 46842632) is N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NC(=O)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is ZNDKAGYBLMFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3S/c1-20-27(28(31)34(2)32-20)40(38,39)33-29(37)22-9-13-25(14-10-22)36-17-15-35(16-18-36)19-23-5-3-4-6-26(23)21-7-11-24(30)12-8-21/h3-14H,15-19H2,1-2H3,(H,33,37).
What are the key properties of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 598.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 46842632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).