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

C22H21Cl3N4O4S — CID 19408606

IUPAC2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N4O4S/c23-15-5-4-6-17(9-15)33-14-28-13-16(12-26-28)27-22(30)18-10-21(20(25)11-19(18)24)34(31,32)29-7-2-1-3-8-29/h4-6,9-13H,1-3,7-8,14H2,(H,27,30)
InChIKeyCEFVHJJWSCXQDK-UHFFFAOYSA-N
MW543.86 g/mol
LogP5.31
Rot. Bonds7

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

2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19408606) has the molecular formula C22H21Cl3N4O4S and a molecular weight of 543.86 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19408606
Molecular FormulaC22H21Cl3N4O4S
Molecular Weight543.86 g/mol
Exact Mass542.03
IUPAC Name2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C22H21Cl3N4O4S/c23-15-5-4-6-17(9-15)33-14-28-13-16(12-26-28)27-22(30)18-10-21(20(25)11-19(18)24)34(31,32)29-7-2-1-3-8-29/h4-6,9-13H,1-3,7-8,14H2,(H,27,30)
InChIKeyCEFVHJJWSCXQDK-UHFFFAOYSA-N
XLogP5.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.86
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19408606) is 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is CEFVHJJWSCXQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O4S/c23-15-5-4-6-17(9-15)33-14-28-13-16(12-26-28)27-22(30)18-10-21(20(25)11-19(18)24)34(31,32)29-7-2-1-3-8-29/h4-6,9-13H,1-3,7-8,14H2,(H,27,30).
What are the key properties of 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 543.86 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19408606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).