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

C22H20Cl3FN4O3S — CID 19336081

IUPAC2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H20Cl3FN4O3S/c23-18-8-15(26)5-4-14(18)12-29-13-16(11-27-29)28-22(31)17-9-21(20(25)10-19(17)24)34(32,33)30-6-2-1-3-7-30/h4-5,8-11,13H,1-3,6-7,12H2,(H,28,31)
InChIKeyHRIFRGDSHAZMCL-UHFFFAOYSA-N
MW545.85 g/mol
LogP5.46
Rot. Bonds6

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

2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19336081) has the molecular formula C22H20Cl3FN4O3S and a molecular weight of 545.85 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19336081
Molecular FormulaC22H20Cl3FN4O3S
Molecular Weight545.85 g/mol
Exact Mass544.03
IUPAC Name2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H20Cl3FN4O3S/c23-18-8-15(26)5-4-14(18)12-29-13-16(11-27-29)28-22(31)17-9-21(20(25)10-19(17)24)34(32,33)30-6-2-1-3-7-30/h4-5,8-11,13H,1-3,6-7,12H2,(H,28,31)
InChIKeyHRIFRGDSHAZMCL-UHFFFAOYSA-N
XLogP5.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336519
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19393950
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 19336122
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414163
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19285994
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19412651

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19336081) is 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is HRIFRGDSHAZMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3FN4O3S/c23-18-8-15(26)5-4-14(18)12-29-13-16(11-27-29)28-22(31)17-9-21(20(25)10-19(17)24)34(32,33)30-6-2-1-3-7-30/h4-5,8-11,13H,1-3,6-7,12H2,(H,28,31).
What are the key properties of 2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 545.85 g/mol, XLogP of 5.46, 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-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19336081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).