1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

C21H21F2N3O3S — CID 53165435

IUPAC1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH]n2)c1
InChIInChI=1S/C21H21F2N3O3S/c1-29-17-4-2-3-15(11-17)20-13-19(24-25-20)14-7-9-26(10-8-14)30(27,28)21-6-5-16(22)12-18(21)23/h2-6,11-14H,7-10H2,1H3,(H,24,25)
InChIKeyCGNMDYPWQGCOOI-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.93
Rot. Bonds5

About 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 53165435) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
PubChem CID53165435
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
SMILESCOc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH]n2)c1
InChIInChI=1S/C21H21F2N3O3S/c1-29-17-4-2-3-15(11-17)20-13-19(24-25-20)14-7-9-26(10-8-14)30(27,28)21-6-5-16(22)12-18(21)23/h2-6,11-14H,7-10H2,1H3,(H,24,25)
InChIKeyCGNMDYPWQGCOOI-UHFFFAOYSA-N
XLogP3.93
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine (CID 53165435) is 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine is COc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH]n2)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is CGNMDYPWQGCOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-29-17-4-2-3-15(11-17)20-13-19(24-25-20)14-7-9-26(10-8-14)30(27,28)21-6-5-16(22)12-18(21)23/h2-6,11-14H,7-10H2,1H3,(H,24,25).
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine?
1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 433.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 53165435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).