N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide

C48H44BrCl4F6N5O11S4 — CID 158086110

IUPACN-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide
SMILESCOCN(c1cc(Cl)c(C)nc1Br)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.CON(C)C(=O)c1ccccc1SC
InChIInChI=1S/C23H19Cl2F3N2O6S2.C15H12BrCl2F3N2O3S.C10H13NO2S/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)37(3,32)33)30(12-36-2)38(34,35)14-8-9-17(24)16(10-14)23(26,27)28;1-8-12(18)6-13(14(16)22-8)23(7-26-2)27(24,25)9-3-4-11(17)10(5-9)15(19,20)21;1-11(13-2)10(12)8-6-4-5-7-9(8)14-3/h4-11H,12H2,1-3H3;3-6H,7H2,1-2H3;4-7H,1-3H3
InChIKeyFNNNHLXPQYPKAH-UHFFFAOYSA-N
MW1330.88 g/mol
LogP12.47
Rot. Bonds16

About N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide

N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide (PubChem CID 158086110) has the molecular formula C48H44BrCl4F6N5O11S4 and a molecular weight of 1330.88 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide
PubChem CID158086110
Molecular FormulaC48H44BrCl4F6N5O11S4
Molecular Weight1330.88 g/mol
Exact Mass1326.98
IUPAC NameN-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide
SMILESCOCN(c1cc(Cl)c(C)nc1Br)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.CON(C)C(=O)c1ccccc1SC
InChIInChI=1S/C23H19Cl2F3N2O6S2.C15H12BrCl2F3N2O3S.C10H13NO2S/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)37(3,32)33)30(12-36-2)38(34,35)14-8-9-17(24)16(10-14)23(26,27)28;1-8-12(18)6-13(14(16)22-8)23(7-26-2)27(24,25)9-3-4-11(17)10(5-9)15(19,20)21;1-11(13-2)10(12)8-6-4-5-7-9(8)14-3/h4-11H,12H2,1-3H3;3-6H,7H2,1-2H3;4-7H,1-3H3
InChIKeyFNNNHLXPQYPKAH-UHFFFAOYSA-N
XLogP12.47
TPSA199.75 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.88
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-chloro-2-(2-methylsulfanylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 159688841
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methoxy-N-methylpyridine-2-carboxamide;3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-(methoxymethyl)amino]-N-methoxy-N-methylpyridine-2-carboxamide
CID 159996947
4-chloro-N-[2-(2-chlorobenzoyl)-5-methyl-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(2-chlorobenzoyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 159989205
4-chloro-N-[5-chloro-2-(1-methylindazole-4-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 126760895
4-chloro-N-[5-chloro-2-[hydroxy-(2-nitrophenyl)methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-nitrobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 159914770
N-[2-[[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-4-yl]-hydroxymethyl]-5-chloro-6-methyl-3-pyridinyl]-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 58268249
4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-methoxypyridine-3-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 157156180
4-chloro-N-[2-(2,4-dimethylpyridine-3-carbonyl)-5-methyl-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[(2,4-dimethyl-3-pyridinyl)-hydroxymethyl]-5-methyl-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 161316890
4-chloro-N-[2-(2,4-dimethylpyridine-3-carbonyl)-5-methyl-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(2,4-dimethylpyridine-3-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 159735316
4-chloro-N-[5-chloro-2-(2-chloro-6-fluorobenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 157268799
6-azido-N-methoxy-N-methylpyridine-2-carboxamide;N-[2-(6-azidopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butyl-N-(methoxymethyl)benzenesulfonamide;N-(2-bromo-5-chloro-3-pyridinyl)-4-tert-butyl-N-(methoxymethyl)benzenesulfonamide
CID 159466911
4-chloro-N-(methoxymethyl)-N-[5-methyl-2-(3-nitrophenoxy)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 167495725

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide?
The IUPAC name of N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide (CID 158086110) is N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide?
The canonical SMILES for N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide is COCN(c1cc(Cl)c(C)nc1Br)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cc(Cl)c(C)nc1C(=O)c1ccccc1S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.CON(C)C(=O)c1ccccc1SC.
What is the InChIKey of N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide?
The InChIKey is FNNNHLXPQYPKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O6S2.C15H12BrCl2F3N2O3S.C10H13NO2S/c1-13-18(25)11-19(21(29-13)22(31)15-6-4-5-7-20(15)37(3,32)33)30(12-36-2)38(34,35)14-8-9-17(24)16(10-14)23(26,27)28;1-8-12(18)6-13(14(16)22-8)23(7-26-2)27(24,25)9-3-4-11(17)10(5-9)15(19,20)21;1-11(13-2)10(12)8-6-4-5-7-9(8)14-3/h4-11H,12H2,1-3H3;3-6H,7H2,1-2H3;4-7H,1-3H3.
What are the key properties of N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide?
N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide has a molecular weight of 1330.88 g/mol, XLogP of 12.47, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-6-methyl-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-6-methyl-2-(2-methylsulfonylbenzoyl)-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;N-methoxy-N-methyl-2-methylsulfanylbenzamide is sourced from PubChem (CID 158086110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).