2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide

C25H28Cl2N4O3S — CID 19407924

IUPAC2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c1C
InChIInChI=1S/C25H28Cl2N4O3S/c1-16-9-5-6-10-19(16)15-31-18(3)24(17(2)29-31)28-25(32)20-13-23(22(27)14-21(20)26)35(33,34)30-11-7-4-8-12-30/h5-6,9-10,13-14H,4,7-8,11-12,15H2,1-3H3,(H,28,32)
InChIKeyRAZASLMCBBMVHU-UHFFFAOYSA-N
MW535.50 g/mol
LogP5.59
Rot. Bonds6

About 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide

2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19407924) has the molecular formula C25H28Cl2N4O3S and a molecular weight of 535.50 g/mol. Its IUPAC name is 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19407924
Molecular FormulaC25H28Cl2N4O3S
Molecular Weight535.50 g/mol
Exact Mass534.13
IUPAC Name2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c1C
InChIInChI=1S/C25H28Cl2N4O3S/c1-16-9-5-6-10-19(16)15-31-18(3)24(17(2)29-31)28-25(32)20-13-23(22(27)14-21(20)26)35(33,34)30-11-7-4-8-12-30/h5-6,9-10,13-14H,4,7-8,11-12,15H2,1-3H3,(H,28,32)
InChIKeyRAZASLMCBBMVHU-UHFFFAOYSA-N
XLogP5.59
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19335854
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19393950
2,4-dichloro-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19411943
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19285994
2,4-dichloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19332140
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
1-(3,4-dichlorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17379527
1-cyclohexyl-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17384001
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19262165

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19407924) is 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c(Cl)cc2Cl)c1C.
What is the InChIKey of 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is RAZASLMCBBMVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O3S/c1-16-9-5-6-10-19(16)15-31-18(3)24(17(2)29-31)28-25(32)20-13-23(22(27)14-21(20)26)35(33,34)30-11-7-4-8-12-30/h5-6,9-10,13-14H,4,7-8,11-12,15H2,1-3H3,(H,28,32).
What are the key properties of 2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 535.50 g/mol, XLogP of 5.59, 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-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19407924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).