N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H16ClF3N2O4S — CID 143141192

IUPACN-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)cc(C)c2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H16ClF3N2O4S/c1-12-9-15(22)10-18(20(28)14-4-3-13(2)26-11-14)19(12)27-32(29,30)17-7-5-16(6-8-17)31-21(23,24)25/h3-11,27H,1-2H3
InChIKeyWPYKIKQLMWMILA-UHFFFAOYSA-N
MW484.88 g/mol
LogP5.28
Rot. Bonds6

About N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 143141192) has the molecular formula C21H16ClF3N2O4S and a molecular weight of 484.88 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID143141192
Molecular FormulaC21H16ClF3N2O4S
Molecular Weight484.88 g/mol
Exact Mass484.05
IUPAC NameN-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)cc(C)c2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C21H16ClF3N2O4S/c1-12-9-15(22)10-18(20(28)14-4-3-13(2)26-11-14)19(12)27-32(29,30)17-7-5-16(6-8-17)31-21(23,24)25/h3-11,27H,1-2H3
InChIKeyWPYKIKQLMWMILA-UHFFFAOYSA-N
XLogP5.28
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 143141192) is N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccc(C(=O)c2cc(Cl)cc(C)c2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WPYKIKQLMWMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S/c1-12-9-15(22)10-18(20(28)14-4-3-13(2)26-11-14)19(12)27-32(29,30)17-7-5-16(6-8-17)31-21(23,24)25/h3-11,27H,1-2H3.
What are the key properties of N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 484.88 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methyl-6-(6-methylpyridine-3-carbonyl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 143141192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).