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

C24H26Cl2N4O4S — CID 19406507

IUPAC2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)c(Cl)cc3Cl)cn2)cc1
InChIInChI=1S/C24H26Cl2N4O4S/c1-2-17-6-8-19(9-7-17)34-16-29-15-18(14-27-29)28-24(31)20-12-23(22(26)13-21(20)25)35(32,33)30-10-4-3-5-11-30/h6-9,12-15H,2-5,10-11,16H2,1H3,(H,28,31)
InChIKeyRABSHLSTOXRKGH-UHFFFAOYSA-N
MW537.47 g/mol
LogP5.22
Rot. Bonds8

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

2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 19406507) has the molecular formula C24H26Cl2N4O4S and a molecular weight of 537.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
PubChem CID19406507
Molecular FormulaC24H26Cl2N4O4S
Molecular Weight537.47 g/mol
Exact Mass536.11
IUPAC Name2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)c(Cl)cc3Cl)cn2)cc1
InChIInChI=1S/C24H26Cl2N4O4S/c1-2-17-6-8-19(9-7-17)34-16-29-15-18(14-27-29)28-24(31)20-12-23(22(26)13-21(20)25)35(32,33)30-10-4-3-5-11-30/h6-9,12-15H,2-5,10-11,16H2,1H3,(H,28,31)
InChIKeyRABSHLSTOXRKGH-UHFFFAOYSA-N
XLogP5.22
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 55.22
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-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide (CID 19406507) is 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is CCc1ccc(OCn2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)c(Cl)cc3Cl)cn2)cc1.
What is the InChIKey of 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is RABSHLSTOXRKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S/c1-2-17-6-8-19(9-7-17)34-16-29-15-18(14-27-29)28-24(31)20-12-23(22(26)13-21(20)25)35(32,33)30-10-4-3-5-11-30/h6-9,12-15H,2-5,10-11,16H2,1H3,(H,28,31).
What are the key properties of 2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide?
2,4-dichloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 537.47 g/mol, XLogP of 5.22, 8 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-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 19406507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).