N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide

C10H12ClF3N2O2S — CID 102976192

IUPACN-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCc1cnc(Cl)c(NS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C10H12ClF3N2O2S/c1-7-5-8(9(11)15-6-7)16-19(17,18)4-2-3-10(12,13)14/h5-6,16H,2-4H2,1H3
InChIKeyZBDCSJKCXQAQEZ-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.13
Rot. Bonds5

About N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 102976192) has the molecular formula C10H12ClF3N2O2S and a molecular weight of 316.73 g/mol. Its IUPAC name is N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID102976192
Molecular FormulaC10H12ClF3N2O2S
Molecular Weight316.73 g/mol
Exact Mass316.03
IUPAC NameN-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESCc1cnc(Cl)c(NS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C10H12ClF3N2O2S/c1-7-5-8(9(11)15-6-7)16-19(17,18)4-2-3-10(12,13)14/h5-6,16H,2-4H2,1H3
InChIKeyZBDCSJKCXQAQEZ-UHFFFAOYSA-N
XLogP3.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 102976192) is N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide is Cc1cnc(Cl)c(NS(=O)(=O)CCCC(F)(F)F)c1.
What is the InChIKey of N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is ZBDCSJKCXQAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2O2S/c1-7-5-8(9(11)15-6-7)16-19(17,18)4-2-3-10(12,13)14/h5-6,16H,2-4H2,1H3.
What are the key properties of N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 316.73 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methyl-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 102976192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).