2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide

C22H21Cl3N4O3S — CID 19397751

IUPAC2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N4O3S/c23-18-7-3-2-6-15(18)13-28-14-16(12-26-28)27-22(30)17-10-21(20(25)11-19(17)24)33(31,32)29-8-4-1-5-9-29/h2-3,6-7,10-12,14H,1,4-5,8-9,13H2,(H,27,30)
InChIKeyQFRIAPDPAMUCLL-UHFFFAOYSA-N
MW527.86 g/mol
LogP5.32
Rot. Bonds6

About 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19397751) has the molecular formula C22H21Cl3N4O3S and a molecular weight of 527.86 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19397751
Molecular FormulaC22H21Cl3N4O3S
Molecular Weight527.86 g/mol
Exact Mass526.04
IUPAC Name2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N4O3S/c23-18-7-3-2-6-15(18)13-28-14-16(12-26-28)27-22(30)17-10-21(20(25)11-19(17)24)33(31,32)29-8-4-1-5-9-29/h2-3,6-7,10-12,14H,1,4-5,8-9,13H2,(H,27,30)
InChIKeyQFRIAPDPAMUCLL-UHFFFAOYSA-N
XLogP5.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.86
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336081
2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336519
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19285994
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-methylbenzamide
CID 19397814
3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 53370702
2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19407924
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474860
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 45154043
N-[2-(4-bromopyrazol-1-yl)ethyl]-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19282902
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19335854
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19397751) is 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QFRIAPDPAMUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O3S/c23-18-7-3-2-6-15(18)13-28-14-16(12-26-28)27-22(30)17-10-21(20(25)11-19(17)24)33(31,32)29-8-4-1-5-9-29/h2-3,6-7,10-12,14H,1,4-5,8-9,13H2,(H,27,30).
What are the key properties of 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 527.86 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19397751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).