N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine

C25H31F3N4O3S — CID 52913252

IUPACN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NCC(C)C)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N4O3S/c1-6-32-23(35-21-12-10-19(11-13-21)25(26,27)28)15-22(30-32)18-8-7-9-20(14-18)24(4,5)31-36(33,34)29-16-17(2)3/h7-15,17,29,31H,6,16H2,1-5H3
InChIKeyBJZHIBFSNKMJTP-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.70
Rot. Bonds10

About N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine

N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine (PubChem CID 52913252) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine
PubChem CID52913252
Molecular FormulaC25H31F3N4O3S
Molecular Weight524.61 g/mol
Exact Mass524.21
IUPAC NameN-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine
SMILESCCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NCC(C)C)c2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H31F3N4O3S/c1-6-32-23(35-21-12-10-19(11-13-21)25(26,27)28)15-22(30-32)18-8-7-9-20(14-18)24(4,5)31-36(33,34)29-16-17(2)3/h7-15,17,29,31H,6,16H2,1-5H3
InChIKeyBJZHIBFSNKMJTP-UHFFFAOYSA-N
XLogP5.70
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.70
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-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine (CID 52913252) is N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)NCC(C)C)c2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine?
The InChIKey is BJZHIBFSNKMJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c1-6-32-23(35-21-12-10-19(11-13-21)25(26,27)28)15-22(30-32)18-8-7-9-20(14-18)24(4,5)31-36(33,34)29-16-17(2)3/h7-15,17,29,31H,6,16H2,1-5H3.
What are the key properties of N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine?
N-[2-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine has a molecular weight of 524.61 g/mol, XLogP of 5.70, 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-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-ylsulfamoyl]-2-methylpropan-1-amine is sourced from PubChem (CID 52913252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).