N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide

C25H25F5N5O4S+ — CID 90795382

IUPACN-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)C(F)(F)CF)cc2)c(C)c1NC(=O)C[n+]1ccccc1
InChIInChI=1S/C25H24F5N5O4S/c1-16-6-11-20(17(2)22(16)31-21(36)14-35-12-4-3-5-13-35)40(38,39)34-19-9-7-18(8-10-19)32-33-23(37)25(29,30)24(27,28)15-26/h3-13,32,34H,14-15H2,1-2H3,(H-,31,33,36,37)/p+1
InChIKeyKIYCTQKROSTRMQ-UHFFFAOYSA-O
MW586.56 g/mol
LogP3.71
Rot. Bonds11

About N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide

N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 90795382) has the molecular formula C25H25F5N5O4S+ and a molecular weight of 586.56 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
PubChem CID90795382
Molecular FormulaC25H25F5N5O4S+
Molecular Weight586.56 g/mol
Exact Mass586.15
IUPAC NameN-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)C(F)(F)CF)cc2)c(C)c1NC(=O)C[n+]1ccccc1
InChIInChI=1S/C25H24F5N5O4S/c1-16-6-11-20(17(2)22(16)31-21(36)14-35-12-4-3-5-13-35)40(38,39)34-19-9-7-18(8-10-19)32-33-23(37)25(29,30)24(27,28)15-26/h3-13,32,34H,14-15H2,1-2H3,(H-,31,33,36,37)/p+1
InChIKeyKIYCTQKROSTRMQ-UHFFFAOYSA-O
XLogP3.71
TPSA120.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide (CID 90795382) is N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)C(F)(F)CF)cc2)c(C)c1NC(=O)C[n+]1ccccc1.
What is the InChIKey of N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is KIYCTQKROSTRMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24F5N5O4S/c1-16-6-11-20(17(2)22(16)31-21(36)14-35-12-4-3-5-13-35)40(38,39)34-19-9-7-18(8-10-19)32-33-23(37)25(29,30)24(27,28)15-26/h3-13,32,34H,14-15H2,1-2H3,(H-,31,33,36,37)/p+1.
What are the key properties of N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide?
N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 586.56 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-[[4-[2-(2,2,3,3,4-pentafluorobutanoyl)hydrazinyl]phenyl]sulfamoyl]phenyl]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 90795382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).