3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea

C16H14F3N5O4S2 — CID 87944360

IUPAC3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea
SMILESCn1ncc2c(NC(=O)N(S)c3cc(S(N)(=O)=O)ccc3OC(F)(F)F)cccc21
InChIInChI=1S/C16H14F3N5O4S2/c1-23-12-4-2-3-11(10(12)8-21-23)22-15(25)24(29)13-7-9(30(20,26)27)5-6-14(13)28-16(17,18)19/h2-8,29H,1H3,(H,22,25)(H2,20,26,27)
InChIKeyUYEAFCXSLSOUAC-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.00
Rot. Bonds4

About 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea

3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea (PubChem CID 87944360) has the molecular formula C16H14F3N5O4S2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea
PubChem CID87944360
Molecular FormulaC16H14F3N5O4S2
Molecular Weight461.45 g/mol
Exact Mass461.04
IUPAC Name3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea
SMILESCn1ncc2c(NC(=O)N(S)c3cc(S(N)(=O)=O)ccc3OC(F)(F)F)cccc21
InChIInChI=1S/C16H14F3N5O4S2/c1-23-12-4-2-3-11(10(12)8-21-23)22-15(25)24(29)13-7-9(30(20,26)27)5-6-14(13)28-16(17,18)19/h2-8,29H,1H3,(H,22,25)(H2,20,26,27)
InChIKeyUYEAFCXSLSOUAC-UHFFFAOYSA-N
XLogP3.00
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea?
The IUPAC name of 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea (CID 87944360) is 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea.
What is the SMILES notation for 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea?
The canonical SMILES for 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea is Cn1ncc2c(NC(=O)N(S)c3cc(S(N)(=O)=O)ccc3OC(F)(F)F)cccc21.
What is the InChIKey of 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea?
The InChIKey is UYEAFCXSLSOUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O4S2/c1-23-12-4-2-3-11(10(12)8-21-23)22-15(25)24(29)13-7-9(30(20,26)27)5-6-14(13)28-16(17,18)19/h2-8,29H,1H3,(H,22,25)(H2,20,26,27).
What are the key properties of 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea?
3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea has a molecular weight of 461.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindazol-4-yl)-1-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]-1-sulfanylurea is sourced from PubChem (CID 87944360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).