N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine

C25H31FN4O3S — CID 11409153

IUPACN-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
SMILESCCn1nc(COc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)NC2CCC2)c1
InChIInChI=1S/C25H31FN4O3S/c1-4-30-24(16-22(27-30)17-33-23-13-11-20(26)12-14-23)18-7-5-8-19(15-18)25(2,3)29-34(31,32)28-21-9-6-10-21/h5,7-8,11-16,21,28-29H,4,6,9-10,17H2,1-3H3
InChIKeyKTIKLRLBWOJSAW-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.50
Rot. Bonds10

About N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine

N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine (PubChem CID 11409153) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
PubChem CID11409153
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC NameN-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine
SMILESCCn1nc(COc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)NC2CCC2)c1
InChIInChI=1S/C25H31FN4O3S/c1-4-30-24(16-22(27-30)17-33-23-13-11-20(26)12-14-23)18-7-5-8-19(15-18)25(2,3)29-34(31,32)28-21-9-6-10-21/h5,7-8,11-16,21,28-29H,4,6,9-10,17H2,1-3H3
InChIKeyKTIKLRLBWOJSAW-UHFFFAOYSA-N
XLogP4.50
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
The IUPAC name of N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine (CID 11409153) is N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine.
What is the SMILES notation for N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
The canonical SMILES for N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine is CCn1nc(COc2ccc(F)cc2)cc1-c1cccc(C(C)(C)NS(=O)(=O)NC2CCC2)c1.
What is the InChIKey of N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
The InChIKey is KTIKLRLBWOJSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-4-30-24(16-22(27-30)17-33-23-13-11-20(26)12-14-23)18-7-5-8-19(15-18)25(2,3)29-34(31,32)28-21-9-6-10-21/h5,7-8,11-16,21,28-29H,4,6,9-10,17H2,1-3H3.
What are the key properties of N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine?
N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine has a molecular weight of 486.61 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-ethyl-3-[(4-fluorophenoxy)methyl]pyrazol-5-yl]phenyl]propan-2-ylsulfamoyl]cyclobutanamine is sourced from PubChem (CID 11409153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).