N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide

C20H25FN4O2S — CID 66596049

IUPACN-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(c2[nH]nc(-c3ccc(F)cc3)c2C#N)CC1
InChIInChI=1S/C20H25FN4O2S/c1-20(2,3)28(26,27)25-16-10-6-14(7-11-16)19-17(12-22)18(23-24-19)13-4-8-15(21)9-5-13/h4-5,8-9,14,16,25H,6-7,10-11H2,1-3H3,(H,23,24)
InChIKeyLWGSRNHZMYTCQU-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.83
Rot. Bonds4

About N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 66596049) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID66596049
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC NameN-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(c2[nH]nc(-c3ccc(F)cc3)c2C#N)CC1
InChIInChI=1S/C20H25FN4O2S/c1-20(2,3)28(26,27)25-16-10-6-14(7-11-16)19-17(12-22)18(23-24-19)13-4-8-15(21)9-5-13/h4-5,8-9,14,16,25H,6-7,10-11H2,1-3H3,(H,23,24)
InChIKeyLWGSRNHZMYTCQU-UHFFFAOYSA-N
XLogP3.83
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 66596049) is N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(c2[nH]nc(-c3ccc(F)cc3)c2C#N)CC1.
What is the InChIKey of N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is LWGSRNHZMYTCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-20(2,3)28(26,27)25-16-10-6-14(7-11-16)19-17(12-22)18(23-24-19)13-4-8-15(21)9-5-13/h4-5,8-9,14,16,25H,6-7,10-11H2,1-3H3,(H,23,24).
What are the key properties of N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyano-3-(4-fluorophenyl)-1H-pyrazol-5-yl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 66596049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).