N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide

C21H25FN4O3S — CID 154628651

IUPACN-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide
SMILESCC(C)(C)n1cc(C2(NC(=O)Cc3ccccc3F)C=CC=C(S(N)(=O)=O)C2)cn1
InChIInChI=1S/C21H25FN4O3S/c1-20(2,3)26-14-16(13-24-26)21(10-6-8-17(12-21)30(23,28)29)25-19(27)11-15-7-4-5-9-18(15)22/h4-10,13-14H,11-12H2,1-3H3,(H,25,27)(H2,23,28,29)
InChIKeyFBGIHQCRABSUHZ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.46
Rot. Bonds5

About N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide

N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide (PubChem CID 154628651) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide
PubChem CID154628651
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide
SMILESCC(C)(C)n1cc(C2(NC(=O)Cc3ccccc3F)C=CC=C(S(N)(=O)=O)C2)cn1
InChIInChI=1S/C21H25FN4O3S/c1-20(2,3)26-14-16(13-24-26)21(10-6-8-17(12-21)30(23,28)29)25-19(27)11-15-7-4-5-9-18(15)22/h4-10,13-14H,11-12H2,1-3H3,(H,25,27)(H2,23,28,29)
InChIKeyFBGIHQCRABSUHZ-UHFFFAOYSA-N
XLogP2.46
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 168474267
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CID 16190682
CID 51086103
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CID 53581736
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CID 56823727
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CID 70783230
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CID 71806888
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CID 71806901
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CID 168474264

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide (CID 154628651) is N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide is CC(C)(C)n1cc(C2(NC(=O)Cc3ccccc3F)C=CC=C(S(N)(=O)=O)C2)cn1.
What is the InChIKey of N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide?
The InChIKey is FBGIHQCRABSUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-20(2,3)26-14-16(13-24-26)21(10-6-8-17(12-21)30(23,28)29)25-19(27)11-15-7-4-5-9-18(15)22/h4-10,13-14H,11-12H2,1-3H3,(H,25,27)(H2,23,28,29).
What are the key properties of N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide?
N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide has a molecular weight of 432.52 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-tert-butylpyrazol-4-yl)-5-sulfamoylcyclohexa-2,4-dien-1-yl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 154628651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).