N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

C22H21Cl2N3O2S — CID 55435197

IUPACN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H21Cl2N3O2S/c23-16-8-7-15(19(24)12-16)13-27-21(9-10-25-27)26-22(28)18-5-1-2-6-20(18)30-14-17-4-3-11-29-17/h1-2,5-10,12,17H,3-4,11,13-14H2,(H,26,28)
InChIKeySWAJZNVCNJPYAF-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.76
Rot. Bonds7

About N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (PubChem CID 55435197) has the molecular formula C22H21Cl2N3O2S and a molecular weight of 462.40 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
PubChem CID55435197
Molecular FormulaC22H21Cl2N3O2S
Molecular Weight462.40 g/mol
Exact Mass461.07
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccccc1SCC1CCCO1
InChIInChI=1S/C22H21Cl2N3O2S/c23-16-8-7-15(19(24)12-16)13-27-21(9-10-25-27)26-22(28)18-5-1-2-6-20(18)30-14-17-4-3-11-29-17/h1-2,5-10,12,17H,3-4,11,13-14H2,(H,26,28)
InChIKeySWAJZNVCNJPYAF-UHFFFAOYSA-N
XLogP5.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045013
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
CID 55435501
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-piperidin-1-ylsulfonylbenzamide
CID 55435502
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
N-(4-acetamido-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 56580443
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 16568023
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-(1,3-thiazol-2-yl)benzamide
CID 9043774
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]oxane-4-carboxamide
CID 51248287
N-(2-benzylpyrazol-3-yl)-2-(oxolan-2-ylmethoxy)benzamide
CID 24535045
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide (CID 55435197) is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccccc1SCC1CCCO1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
The InChIKey is SWAJZNVCNJPYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2S/c23-16-8-7-15(19(24)12-16)13-27-21(9-10-25-27)26-22(28)18-5-1-2-6-20(18)30-14-17-4-3-11-29-17/h1-2,5-10,12,17H,3-4,11,13-14H2,(H,26,28).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide?
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide has a molecular weight of 462.40 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55435197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).