N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide

C20H29FN4O2S — CID 59231033

IUPACN-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCC1CCC(Nc2ccn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H29FN4O2S/c1-20(2,3)28(26,27)22-14-15-4-8-17(9-5-15)23-19-12-13-25(24-19)18-10-6-16(21)7-11-18/h6-7,10-13,15,17,22H,4-5,8-9,14H2,1-3H3,(H,23,24)
InChIKeyOMDFNSNWFXLGSQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.70
Rot. Bonds6

About N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide

N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 59231033) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID59231033
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC NameN-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCC1CCC(Nc2ccn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H29FN4O2S/c1-20(2,3)28(26,27)22-14-15-4-8-17(9-5-15)23-19-12-13-25(24-19)18-10-6-16(21)7-11-18/h6-7,10-13,15,17,22H,4-5,8-9,14H2,1-3H3,(H,23,24)
InChIKeyOMDFNSNWFXLGSQ-UHFFFAOYSA-N
XLogP3.70
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide (CID 59231033) is N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCC1CCC(Nc2ccn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is OMDFNSNWFXLGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c1-20(2,3)28(26,27)22-14-15-4-8-17(9-5-15)23-19-12-13-25(24-19)18-10-6-16(21)7-11-18/h6-7,10-13,15,17,22H,4-5,8-9,14H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide?
N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 408.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1-(4-fluorophenyl)pyrazol-3-yl]amino]cyclohexyl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 59231033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).