2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C20H14F3N5O4S2 — CID 177377033

IUPAC2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIInChI=1S/C20H14F3N5O4S2/c21-20(22,23)12-3-1-11(2-4-12)17-15(9-24)18(30)28-19(27-17)33-10-16(29)26-13-5-7-14(8-6-13)34(25,31)32/h1-8H,10H2,(H,26,29)(H2,25,31,32)(H,27,28,30)
InChIKeyIPGYSZCABXGCLH-UHFFFAOYSA-N
MW509.49 g/mol
LogP2.71
Rot. Bonds6

About 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 177377033) has the molecular formula C20H14F3N5O4S2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID177377033
Molecular FormulaC20H14F3N5O4S2
Molecular Weight509.49 g/mol
Exact Mass509.04
IUPAC Name2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
InChIInChI=1S/C20H14F3N5O4S2/c21-20(22,23)12-3-1-11(2-4-12)17-15(9-24)18(30)28-19(27-17)33-10-16(29)26-13-5-7-14(8-6-13)34(25,31)32/h1-8H,10H2,(H,26,29)(H2,25,31,32)(H,27,28,30)
InChIKeyIPGYSZCABXGCLH-UHFFFAOYSA-N
XLogP2.71
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 177377033) is 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is N#Cc1c(-c2ccc(C(F)(F)F)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O.
What is the InChIKey of 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is IPGYSZCABXGCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4S2/c21-20(22,23)12-3-1-11(2-4-12)17-15(9-24)18(30)28-19(27-17)33-10-16(29)26-13-5-7-14(8-6-13)34(25,31)32/h1-8H,10H2,(H,26,29)(H2,25,31,32)(H,27,28,30).
What are the key properties of 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 509.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 177377033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).