3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C22H18Cl2F3N3O5S2 — CID 11512719

IUPAC3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18Cl2F3N3O5S2/c1-12-5-4-6-18(30(2)36(3,32)33)19(12)21(31)20-17(9-13(23)11-28-20)29-37(34,35)14-7-8-15(16(24)10-14)22(25,26)27/h4-11,29H,1-3H3
InChIKeyACVDRZHBNMOUBK-UHFFFAOYSA-N
MW596.44 g/mol
LogP5.14
Rot. Bonds7

About 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11512719) has the molecular formula C22H18Cl2F3N3O5S2 and a molecular weight of 596.44 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11512719
Molecular FormulaC22H18Cl2F3N3O5S2
Molecular Weight596.44 g/mol
Exact Mass595.00
IUPAC Name3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cccc(N(C)S(C)(=O)=O)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H18Cl2F3N3O5S2/c1-12-5-4-6-18(30(2)36(3,32)33)19(12)21(31)20-17(9-13(23)11-28-20)29-37(34,35)14-7-8-15(16(24)10-14)22(25,26)27/h4-11,29H,1-3H3
InChIKeyACVDRZHBNMOUBK-UHFFFAOYSA-N
XLogP5.14
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-3-methylbenzoic acid
CID 11635148
4-chloro-N-[5-chloro-2-(3-methylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11554926
3-bromo-N-[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11699761
4-chloro-N-[5-chloro-2-[2-(methylamino)benzoyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 143262645
4-chloro-N-[5-chloro-2-(pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11591022
2-[5-chloro-3-[(4-chloro-3-methylphenyl)sulfonylamino]pyridine-2-carbonyl]-3-fluorobenzoic acid
CID 58268135
4-chloro-N-[5-chloro-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 58268198
2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoic acid;methane;methyl 2-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]benzoate
CID 159754215
N-[2-(2-amino-6-chlorobenzoyl)-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(2-chloro-6-nitrobenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 158013080
N-[5-chloro-2-(3-methyl-2-oxo-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 126760966
4-chloro-N-[5-chloro-2-(5-chloro-2-pyrazol-1-ylpyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 59224616
N-[2-(2-aminobenzoyl)-5-chloro-3-pyridinyl]-4-chloro-3-methylbenzenesulfonamide
CID 58268290

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 11512719) is 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cccc(N(C)S(C)(=O)=O)c1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ACVDRZHBNMOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O5S2/c1-12-5-4-6-18(30(2)36(3,32)33)19(12)21(31)20-17(9-13(23)11-28-20)29-37(34,35)14-7-8-15(16(24)10-14)22(25,26)27/h4-11,29H,1-3H3.
What are the key properties of 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 596.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-2-[2-methyl-6-[methyl(methylsulfonyl)amino]benzoyl]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11512719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).