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

C22H21Cl2FN4O3S — CID 19285994

IUPAC2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2FN4O3S/c23-17-13-18(24)20(33(31,32)29-9-4-1-5-10-29)12-16(17)22(30)26-21-8-11-28(27-21)14-15-6-2-3-7-19(15)25/h2-3,6-8,11-13H,1,4-5,9-10,14H2,(H,26,27,30)
InChIKeyRBVKLPIOIYZSSY-UHFFFAOYSA-N
MW511.41 g/mol
LogP4.80
Rot. Bonds6

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

2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19285994) has the molecular formula C22H21Cl2FN4O3S and a molecular weight of 511.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19285994
Molecular FormulaC22H21Cl2FN4O3S
Molecular Weight511.41 g/mol
Exact Mass510.07
IUPAC Name2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2FN4O3S/c23-17-13-18(24)20(33(31,32)29-9-4-1-5-10-29)12-16(17)22(30)26-21-8-11-28(27-21)14-15-6-2-3-7-19(15)25/h2-3,6-8,11-13H,1,4-5,9-10,14H2,(H,26,27,30)
InChIKeyRBVKLPIOIYZSSY-UHFFFAOYSA-N
XLogP4.80
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dichloro-5-piperidin-1-ylsulfonyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286580
2,4-dichloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19286881
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19397751
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]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336081
N-(1-benzylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19397502
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286071
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,4-dichloro-5-piperidin-1-ylsulfonylbenzamide
CID 19335854
2,4-dichloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 19331140
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
2,4-dichloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19336519
2,4-dichloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
CID 19393950

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19285994) is 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide is O=C(Nc1ccn(Cc2ccccc2F)n1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is RBVKLPIOIYZSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3S/c23-17-13-18(24)20(33(31,32)29-9-4-1-5-10-29)12-16(17)22(30)26-21-8-11-28(27-21)14-15-6-2-3-7-19(15)25/h2-3,6-8,11-13H,1,4-5,9-10,14H2,(H,26,27,30).
What are the key properties of 2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 511.41 g/mol, XLogP of 4.80, 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-fluorophenyl)methyl]pyrazol-3-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19285994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).