N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide

C24H26Cl2N4O3S — CID 19335854

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O3S/c1-16-23(17(2)30(28-16)15-18-9-5-3-6-10-18)27-24(31)19-13-22(21(26)14-20(19)25)34(32,33)29-11-7-4-8-12-29/h3,5-6,9-10,13-14H,4,7-8,11-12,15H2,1-2H3,(H,27,31)
InChIKeyJZZVVUUBJQERHH-UHFFFAOYSA-N
MW521.47 g/mol
LogP5.28
Rot. Bonds6

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19335854) has the molecular formula C24H26Cl2N4O3S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19335854
Molecular FormulaC24H26Cl2N4O3S
Molecular Weight521.47 g/mol
Exact Mass520.11
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C24H26Cl2N4O3S/c1-16-23(17(2)30(28-16)15-18-9-5-3-6-10-18)27-24(31)19-13-22(21(26)14-20(19)25)34(32,33)29-11-7-4-8-12-29/h3,5-6,9-10,13-14H,4,7-8,11-12,15H2,1-2H3,(H,27,31)
InChIKeyJZZVVUUBJQERHH-UHFFFAOYSA-N
XLogP5.28
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19411943
2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19407924
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19393950
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19332140
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
2,4-dichloro-N-[(1-methylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19330894
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19285994
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336519
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17400280

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide (CID 19335854) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is JZZVVUUBJQERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3S/c1-16-23(17(2)30(28-16)15-18-9-5-3-6-10-18)27-24(31)19-13-22(21(26)14-20(19)25)34(32,33)29-11-7-4-8-12-29/h3,5-6,9-10,13-14H,4,7-8,11-12,15H2,1-2H3,(H,27,31).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 521.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19335854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).